Potential binding sites containing five residues derived from binding site similarity searches

DrReposER ID Hit Organism /
Macromolecule		 Interface HETATM RMSD Dali Z-score Seq. Identity (%)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1A4L_C_DCFC1353_2 5eaw DNA REPLICATION
ATP-DEPENDENT
HELICASE/NUCLEASE
DNA2

Mus musculus 		LEU A 321
LEU A 273
SER A 134
LEU A 362
GLY A 128		 None
 1.36A 1a4lC-5eawA:
undetectable		 1a4lC-5eawA:
16.56
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1E9Y_B_HAEB800_1 2i7t CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR
73 KDA SUBUNIT

Homo sapiens 		HIS A 76
HIS A 158
HIS A 396
HIS A 418
ASP A 75		 ZN A 481 (-3.4A)
ZN A 482 ( 3.3A)
SO4 A 491 (-4.0A)
ZN A 481 ( 3.4A)
ZN A 481 ( 2.6A)
 1.20A 1e9yB-2i7tA:
undetectable		 1e9yB-2i7tA:
22.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1E9Y_B_HAEB800_1 2xr1 CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR
100 KD SUBUNIT

Methanosarcina
mazei 		HIS A 247
HIS A 329
HIS A 580
HIS A 604
ASP A 246		 ZN A1639 (-3.3A)
ZN A1638 (-3.5A)
None
ZN A1639 (-3.3A)
ZN A1639 (-2.7A)
 1.20A 1e9yB-2xr1A:
undetectable		 1e9yB-2xr1A:
20.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1E9Y_B_HAEB800_1 4mln PREDICTED HD
PHOSPHOHYDROLASE
PHNZ

uncultured
bacterium
HF130_AEPn_1 		HIS A 58
HIS A 62
HIS A 80
HIS A 104
ASP A 161		 FE A 201 (-3.2A)
ODV A 203 (-4.1A)
FE A 202 ( 3.4A)
FE A 202 ( 3.3A)
FE A 201 (-2.4A)
 0.85A 1e9yB-4mlnA:
undetectable		 1e9yB-4mlnA:
18.01
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1E9Y_B_HAEB800_1 4n6w PREDICTED HD
PHOSPHOHYDROLASE
PHNZ

uncultured
bacterium
HF130_AEPn_1 		HIS A 58
HIS A 62
HIS A 80
HIS A 104
ASP A 161		 FE A 202 (-3.3A)
FLC A 203 (-4.0A)
FE A 201 ( 3.4A)
FE A 201 ( 3.4A)
FE A 202 ( 2.5A)
 0.89A 1e9yB-4n6wA:
undetectable		 1e9yB-4n6wA:
20.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1E9Y_B_HAEB800_1 5a0t RIBONUCLEASE J

Streptomyces
coelicolor 		HIS A 377
HIS A 84
HIS A 89
HIS A 399
ASP A 205		 G E 1 ( 3.9A)
ZN A1458 (-3.6A)
ZN A1457 (-3.5A)
ZN A1457 (-3.5A)
None
 1.44A 1e9yB-5a0tA:
undetectable		 1e9yB-5a0tA:
22.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1EI6_A_PPFA410_1 5epa SNOK

Streptomyces
nogalater 		THR A 137
ASP A 123
HIS A 121
HIS A 204
HIS A 210		 AKG A 301 ( 4.3A)
FE A 300 ( 2.5A)
FE A 300 ( 3.3A)
AKG A 301 (-4.4A)
FE A 300 ( 3.3A)
 1.31A 1ei6A-5epaA:
undetectable		 1ei6A-5epaA:
23.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1EI6_A_PPFA410_1 5equ SNON,SNON

Streptomyces
nogalater 		THR A 146
ASP A 132
HIS A 130
HIS A 207
HIS A 213		 AKG A 301 ( 4.3A)
FE A 300 (-2.2A)
FE A 300 (-3.1A)
AKG A 301 (-4.2A)
FE A 300 ( 3.2A)
 1.22A 1ei6A-5equA:
undetectable		 1ei6A-5equA:
21.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1FBM_B_RTLB951_3 1he9 EXOENZYME S

Pseudomonas
aeruginosa 		THR A 207
LEU A 210
VAL A 213
LEU A 171
GLN A 167		 None
 1.46A 1fbmE-1he9A:
undetectable		 1fbmE-1he9A:
18.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1FBM_B_RTLB951_3 1r6a GENOME POLYPROTEIN

Dengue virus 		THR A 176
LEU A 143
VAL A 78
LEU A 103
GLN A 127		 None
 0.92A 1fbmE-1r6aA:
undetectable		 1fbmE-1r6aA:
11.56
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1FBM_B_RTLB951_3 1zq3 HOMEOTIC BICOID
PROTEIN

Drosophila
melanogaster 		THR P 28
LEU P 27
VAL P 46
LEU P 17
GLN P 13		 None
 1.46A 1fbmE-1zq3P:
undetectable		 1fbmE-1zq3P:
18.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1FBM_B_RTLB951_3 2m0m MINOR AMPULLATE
FIBROIN 1

Nephila
antipodiana 		THR A 52
LEU A 55
VAL A 58
LEU A 62
GLN A 65		 None
 1.22A 1fbmE-2m0mA:
undetectable		 1fbmE-2m0mA:
16.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1GTI_F_CCSF47_0 1q2e EXOCELLOBIOHYDROLA
SE I

Trichoderma
reesei 		THR A 5
LEU A 73
GLY A 75
LYS A 166
TYR A 167		 None
PCA A 1 ( 4.9A)
None
None
None
 1.42A 1gtiF-1q2eA:
0.0		 1gtiF-1q2eA:
18.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1GTI_F_CCSF47_0 1z3v CELLULASE

Phanerochaete
chrysosporium 		THR A 5
LEU A 73
GLY A 75
LYS A 163
TYR A 164		 None
PCA A 1 ( 4.4A)
None
None
None
 1.49A 1gtiF-1z3vA:
undetectable		 1gtiF-1z3vA:
19.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1GTI_F_CCSF47_0 2yok EXOGLUCANASE 1

Trichoderma
harzianum 		THR A 22
LEU A 89
GLY A 91
LYS A 179
TYR A 180		 None
PCA A 18 ( 4.5A)
None
None
None
 1.46A 1gtiF-2yokA:
undetectable		 1gtiF-2yokA:
18.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MZ9_A_VDYA1002_3 3auf GLYCINAMIDE
RIBONUCLEOTIDE
TRANSFORMYLASE 1

Symbiobacterium
toebii 		ILE A 105
LEU A 106
VAL A 137
ALA A 153
CYH A 135		 None
 1.41A 1mz9C-3aufA:
undetectable		 1mz9C-3aufA:
12.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MZ9_A_VDYA1002_3 3c2g SYS-1 PROTEIN

Caenorhabditis
elegans 		ILE A 618
LEU A 619
VAL A 661
ALA A 717
CYH A 715		 None
 1.10A 1mz9C-3c2gA:
undetectable		 1mz9C-3c2gA:
6.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MZ9_A_VDYA1002_4 6c9b PLP-DEPENDENT
L-ARGININE
HYDROXYLASE MPPP

Streptomyces
wadayamensis 		LEU A 241
VAL A 184
CYH A 211
ALA A 175
CYH A 178		 None
 1.44A 1mz9D-6c9bA:
undetectable		 1mz9D-6c9bA:
22.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1U18_B_HSMB402_1 1kcw CERULOPLASMIN

Homo sapiens 		ASP A 576
GLU A 575
THR A 532
LEU A 572
LEU A 573		 None
 1.07A 1u18B-1kcwA:
undetectable		 1u18B-1kcwA:
10.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1U18_B_HSMB402_1 4hea NADH-QUINONE
OXIDOREDUCTASE
SUBUNIT 12

Thermus
thermophilus 		ASP L 386
GLU L 490
THR L 392
LEU L 393
LEU L 389		 None
 1.23A 1u18B-4heaL:
undetectable		 1u18B-4heaL:
14.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1XL6_B_SPMB3001_1 5gin C/D BOX
METHYLATION GUIDE
RIBONUCLEOPROTEIN
COMPLEX ANOP56
SUBUNIT
FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Sulfolobus
solfataricus 		ALA E 167
TYR A 86
ALA E 163
TYR E 165
GLN E 138		 None
 1.48A 1xl6A-5ginE:
undetectable
1xl6B-5ginE:
undetectable		 1xl6A-5ginE:
21.04
1xl6B-5ginE:
21.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1Z2B_C_VLBC800_2 1cc1 HYDROGENASE (LARGE
SUBUNIT)

Desulfomicrobium
baculatum 		PRO L 479
VAL L 473
ASN L 481
VAL L 37
ILE L 14		 None
 1.49A 1z2bC-1cc1L:
undetectable		 1z2bC-1cc1L:
21.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ZGY_A_BRLA503_2 1kug METALLOPROTEINASE

Protobothrops
mucrosquamatus 		ILE A 14
ILE A 199
ILE A 42
MET A 142
LEU A 89		 None
 1.40A 1zgyA-1kugA:
undetectable		 1zgyA-1kugA:
23.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ZGY_A_BRLA503_2 1wni TRIMERELYSIN II

Protobothrops
flavoviridis 		ILE A 12
ILE A 197
ILE A 40
MET A 140
LEU A 87		 None
 1.26A 1zgyA-1wniA:
undetectable		 1zgyA-1wniA:
20.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ZGY_A_BRLA503_2 3ayx MEMBRANE-BOUND
HYDROGENASE SMALL
SUBUNIT

Hydrogenovibrio
marinus 		ILE B 153
ILE B 16
ILE B 169
MET B 172
LEU B 144		 None
 1.40A 1zgyA-3ayxB:
undetectable		 1zgyA-3ayxB:
20.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ZGY_A_BRLA503_2 5egn ESTERASE

uncultured
bacterium 		ILE A 34
ILE A 237
ILE A 161
MET A 165
LEU A 114		 None
 1.32A 1zgyA-5egnA:
undetectable		 1zgyA-5egnA:
22.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_1 2pby GLUTAMINASE

Geobacillus
kaustophilus 		LEU A 290
ASP A 284
GLY A 261
PRO A 281
ALA A 282		 None
 1.36A 2aohA-2pbyA:
undetectable		 2aohA-2pbyA:
16.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_2 1lgf P450 MONOOXYGENASE

Amycolatopsis
orientalis 		LEU A 195
ASP A 223
GLY A 218
ALA A 199
ILE A 198		 None
 1.34A 2aohB-1lgfA:
undetectable		 2aohB-1lgfA:
13.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_2 1ufb TT1696 PROTEIN

Thermus
thermophilus 		LEU A 82
ASP A 83
GLY A 55
ALA A 38
ILE A 58		 None
 1.35A 2aohB-1ufbA:
undetectable		 2aohB-1ufbA:
19.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_2 1wol 122AA LONG
CONSERVED
HYPOTHETICAL
PROTEIN

Sulfurisphaera
tokodaii 		LEU A 76
ASP A 77
GLY A 55
ALA A 38
ILE A 58		 None
 1.43A 2aohB-1wolA:
undetectable		 2aohB-1wolA:
20.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_2 3cgg SAM-DEPENDENT
METHYLTRANSFERASE

Corynebacterium
glutamicum 		LEU A 63
ASP A 51
GLY A 145
ALA A 36
ILE A 59		 None
 1.48A 2aohB-3cggA:
undetectable		 2aohB-3cggA:
19.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_2 3fna POSSIBLE ARABINOSE
5-PHOSPHATE
ISOMERASE

Escherichia coli 		LEU A 329
ASP A 328
GLY A 322
ALA A 297
ILE A 216		 None
 1.40A 2aohB-3fnaA:
undetectable		 2aohB-3fnaA:
19.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOH_C_FRDC305_2 3pqs TRANSFERRIN-BINDIN
G PROTEIN

Actinobacillus
pleuropneumoniae 		LEU A 87
ASP A 125
GLY A 122
ALA A 91
ILE A 90		 None
 1.19A 2aohB-3pqsA:
undetectable		 2aohB-3pqsA:
12.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOI_C_FRDC305_2 3gs9 PROTEIN GP18

Listeria
monocytogenes 		LEU A 157
ASP A 154
PRO A 166
VAL A 164
ILE A 153		 None
 1.35A 2aoiB-3gs9A:
undetectable		 2aoiB-3gs9A:
15.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2AOJ_C_FRDC305_1 3hxj PYRROLO-QUINOLINE
QUINONE

Methanococcus
maripaludis 		LEU A 35
ASP A 303
GLY A 263
PRO A 300
VAL A 301		 None
 1.40A 2aojA-3hxjA:
undetectable		 2aojA-3hxjA:
17.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2BYO_A_LNLA1216_1 1u02 TREHALOSE-6-PHOSPH
ATE PHOSPHATASE
RELATED PROTEIN

Thermoplasma
acidophilum 		LEU A 35
ILE A 4
LEU A 3
SER A 2
ARG A 172		 None
 1.42A 2byoA-1u02A:
0.0		 2byoA-1u02A:
23.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2BYO_A_LNLA1216_1 2vug PAB1020

Pyrococcus abyssi 		LEU A 77
ILE A 218
LEU A 221
SER A 222
ARG A 226		 None
 1.44A 2byoA-2vugA:
undetectable		 2byoA-2vugA:
18.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2BYO_A_LNLA1216_1 5gn5 GLYCEROL KINASE

Trypanosoma
brucei 		LEU A 429
ILE A 432
LEU A 436
SER A 435
ARG A 493		 None
 1.48A 2byoA-5gn5A:
undetectable		 2byoA-5gn5A:
18.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2BYO_A_LNLA1216_1 5jpe SERINE/THREONINE-P
ROTEIN PHOSPHATASE

Candida albicans 		LEU A 366
ILE A 326
LEU A 217
SER A 216
ARG A 352		 None
 1.35A 2byoA-5jpeA:
undetectable		 2byoA-5jpeA:
20.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2EIM_W_CHDW1060_0 5uc2 DOMAIN OF UNKNOWN
FUNCTION DUF1849

Brucella abortus 		TYR A 235
ARG A 236
MET A 252
THR A 251
LEU A 250		 None
 1.37A 2eimW-5uc2A:
undetectable		 2eimW-5uc2A:
14.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2I2Z_A_SALA1100_1 1cbk PROTEIN
(7,8-DIHYDRO-6-HYD
ROXYMETHYLPTERIN-P
YROPHOSPHOKINASE)

Haemophilus
influenzae 		LEU A 94
LEU A 23
ILE A 26
ILE A 6
ALA A 7		 None
 1.15A 2i2zA-1cbkA:
undetectable		 2i2zA-1cbkA:
17.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2I2Z_A_SALA1100_1 1w55 ISPD/ISPF
BIFUNCTIONAL
ENZYME

Campylobacter
jejuni 		LEU A 286
LEU A 300
ILE A 303
ILE A 336
ALA A 326		 None
 0.88A 2i2zA-1w55A:
undetectable		 2i2zA-1w55A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2I2Z_A_SALA1100_1 3g77 CYTOSINE DEAMINASE

Escherichia coli 		LEU A 13
LEU A 376
ILE A 22
ILE A 29
ALA A 369		 None
 1.33A 2i2zA-3g77A:
undetectable		 2i2zA-3g77A:
20.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2I2Z_A_SALA1100_1 4v0p MELANOMA-ASSOCIATE
D ANTIGEN 3

Homo sapiens 		LEU A 256
LEU A 225
ILE A 221
ILE A 208
ALA A 207		 None
 0.93A 2i2zA-4v0pA:
undetectable		 2i2zA-4v0pA:
16.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2I2Z_A_SALA1100_1 5fjj BETA-GLUCOSIDASE

Aspergillus
oryzae 		LEU A 410
LEU A 501
ILE A 548
ILE A 583
ALA A 584		 None
 0.95A 2i2zA-5fjjA:
undetectable		 2i2zA-5fjjA:
21.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2JKJ_D_CLMD1142_0 2ydy METHIONINE
ADENOSYLTRANSFERAS
E 2 SUBUNIT BETA

Homo sapiens 		PRO A 221
PRO A 310
ILE A 313
GLY A 314
TYR A 186		 None
 1.48A 2jkjD-2ydyA:
undetectable		 2jkjD-2ydyA:
18.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2JKJ_D_CLMD1142_0 5iz1 FRUCTOSE-1,6-BISPH
OSPHATASE

Physcomitrella
patens 		PRO A 248
PRO A 376
ILE A 214
GLY A 216
TYR A 218		 None
 1.45A 2jkjD-5iz1A:
undetectable		 2jkjD-5iz1A:
17.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2JKJ_F_CLMF1143_0 2ydy METHIONINE
ADENOSYLTRANSFERAS
E 2 SUBUNIT BETA

Homo sapiens 		PRO A 221
PRO A 310
ILE A 313
GLY A 314
TYR A 186		 None
 1.49A 2jkjF-2ydyA:
undetectable		 2jkjF-2ydyA:
18.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2JKJ_F_CLMF1143_0 5iz1 FRUCTOSE-1,6-BISPH
OSPHATASE

Physcomitrella
patens 		PRO A 248
PRO A 376
ILE A 214
GLY A 216
TYR A 218		 None
 1.44A 2jkjF-5iz1A:
undetectable		 2jkjF-5iz1A:
17.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2M56_A_CAMA502_0 4xxw PROTOCADHERIN-15

Mus musculus 		PHE B 183
TYR B 207
LEU B 234
VAL B 135
VAL B 141		 None
 1.36A 2m56A-4xxwB:
undetectable		 2m56A-4xxwB:
19.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2NYR_B_SVRB401_4 4o99 ACETYL-COA
ACETYLTRANSFERASE

Cupriavidus
necator 		ALA A 353
ALA A 10
ALA A 37
GLN A 115
VAL A 111		 None
 1.41A 2nyrB-4o99A:
undetectable		 2nyrB-4o99A:
22.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2NYU_B_SAMB201_1 4fln PROTEASE DO-LIKE
2, CHLOROPLASTIC

Arabidopsis
thaliana 		PRO A 424
ALA A 401
ASP A 188
ASP A 190
ASP A 310		 None
 1.26A 2nyuB-4flnA:
undetectable		 2nyuB-4flnA:
18.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2OIQ_A_STIA1001_2 2dkk CYTOCHROME P450

Streptomyces
coelicolor 		LEU A 403
VAL A 160
LEU A 361
MET A 256
ARG A 126		 None
None
HEM A 430 (-4.7A)
None
None
 1.46A 2oiqA-2dkkA:
undetectable		 2oiqA-2dkkA:
22.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2OPX_A_DXCA1003_0 4l9z MALYL-COA LYASE

Rhodobacter
sphaeroides 		ILE A 124
LEU A 93
ASP A 118
ALA A 123
PHE A 136		 None
 1.45A 2opxA-4l9zA:
undetectable		 2opxA-4l9zA:
21.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2OTF_A_2TNA201_1 1mbq TRYPSIN

Oncorhynchus keta 		LEU A 155
ILE A 73
SER A 32
GLY A 43
HIS A 29		 None
 1.08A 2otfA-1mbqA:
undetectable		 2otfA-1mbqA:
17.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2OTF_A_2TNA201_1 2eek TRYPSIN-1

Gadus morhua 		LEU A 155
ILE A 73
SER A 32
GLY A 43
HIS A 29		 None
 1.08A 2otfA-2eekA:
undetectable		 2otfA-2eekA:
18.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 1dqs PROTEIN
(3-DEHYDROQUINATE
SYNTHASE)

Aspergillus
nidulans 		LEU A 10
GLY A 151
PRO A 170
ILE A 173
ILE A 9		 None
 1.35A 2q9rA-1dqsA:
0.5		 2q9rA-1dqsA:
20.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 2pm9 PROTEIN TRANSPORT
PROTEIN SEC31

Saccharomyces
cerevisiae 		LEU A 252
GLY A 255
PRO A 235
ILE A 260
ILE A 237		 None
 1.14A 2q9rA-2pm9A:
undetectable		 2q9rA-2pm9A:
19.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 3js3 3-DEHYDROQUINATE
DEHYDRATASE

Clostridioides
difficile 		LEU A 224
GLY A 13
PRO A 200
ILE A 201
ILE A 202		 None
 1.37A 2q9rA-3js3A:
undetectable		 2q9rA-3js3A:
20.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 4bzk PROTEIN TRANSPORT
PROTEIN SEC31

Saccharomyces
cerevisiae 		LEU A 252
GLY A 255
PRO A 235
ILE A 260
ILE A 237		 None
 1.15A 2q9rA-4bzkA:
undetectable		 2q9rA-4bzkA:
9.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 4fp9 MTERF
DOMAIN-CONTAINING
PROTEIN 2

Homo sapiens 		LEU B 99
GLY B 103
PRO B 138
ILE B 132
ILE B 128		 None
 1.42A 2q9rA-4fp9B:
undetectable		 2q9rA-4fp9B:
20.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 5hsg PUTATIVE ABC
TRANSPORTER,
NUCLEOTIDE
BINDING/ATPASE
PROTEIN

Klebsiella
pneumoniae 		LEU A 93
GLY A 91
PRO A 115
ILE A 287
ILE A 117		 None
 1.24A 2q9rA-5hsgA:
undetectable		 2q9rA-5hsgA:
20.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 5ncc FATTY ACID
PHOTODECARBOXYLASE

Chlorella
variabilis 		LEU A 516
GLY A 514
PRO A 513
ILE A 155
ILE A 571		 None
 1.34A 2q9rA-5nccA:
undetectable		 2q9rA-5nccA:
17.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2Q9R_A_BEZA203_0 6fv4 N-ACETYLGLUCOSAMIN
E-6-PHOSPHATE
DEACETYLASE

Mycolicibacterium
smegmatis 		LEU A 171
GLY A 169
PRO A 142
ILE A 163
ILE A 174		 None
 1.43A 2q9rA-6fv4A:
undetectable		 2q9rA-6fv4A:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2QEU_A_ACTA142_0 4dbh 2-HYDROXYHEPTA-2,4
-DIENE-1,7-DIOATE
ISOMERASE

Corynebacterium
glutamicum 		GLU A 254
PRO A 256
ILE A 255
GLY A 259
LYS A 191		 None
 1.48A 2qeuA-4dbhA:
undetectable
2qeuC-4dbhA:
undetectable		 2qeuA-4dbhA:
22.87
2qeuC-4dbhA:
22.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2WKO_F_CUF154_0 1zpu IRON TRANSPORT
MULTICOPPER
OXIDASE FET3

Saccharomyces
cerevisiae 		HIS A 81
HIS A 128
HIS A 126
VAL A 96
HIS A 418		 CU1 A1004 (-3.3A)
CU1 A1002 (-3.3A)
CU1 A1003 (-3.2A)
None
CU1 A1002 ( 3.3A)
 0.99A 2wkoF-1zpuA:
undetectable		 2wkoF-1zpuA:
14.99
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BJW_B_SVRB512_1 2mpe BPSL1050

Burkholderia
pseudomallei 		VAL A 37
VAL A 38
THR A 15
THR A 35
ARG A 50		 None
 1.46A 3bjwA-2mpeA:
undetectable		 3bjwA-2mpeA:
20.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BJW_G_SVRG506_2 5my0 FATTY ACID
SYNTHASE

Mus musculus 		VAL B 532
VAL B 527
GLN B 596
PHE B 553
ARG B 522		 None
 1.50A 3bjwB-5my0B:
undetectable		 3bjwB-5my0B:
18.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3C0Z_A_SHHA301_1 5jju UNCHARACTERIZED
PROTEIN RV2837C

Mycobacterium
tuberculosis 		HIS A 132
HIS A 312
ASP A 106
HIS A 131
ASP A 47		 A C1004 ( 3.5A)
A C1004 ( 3.7A)
MN A1001 ( 2.6A)
MN A1001 (-3.5A)
MN A1001 (-3.2A)
 1.49A 3c0zA-5jjuA:
undetectable		 3c0zA-5jjuA:
25.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3DL9_A_V2HA602_1 2c6w PENICILLIN-BINDING
PROTEIN 1A

Streptococcus
pneumoniae 		ASN B 365
ALA B 347
LEU B 327
GLY B 598
THR B 371		 None
 1.26A 3dl9A-2c6wB:
undetectable		 3dl9A-2c6wB:
19.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3DL9_A_V2HA602_1 5a2o NITRATE
TRANSPORTER 1.1

Arabidopsis
thaliana 		ASN A 198
ALA A 385
LEU A 470
GLY A 391
THR A 481		 None
 1.39A 3dl9A-5a2oA:
undetectable		 3dl9A-5a2oA:
22.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3DL9_A_V2HA602_1 5zvs VP2

Aquareovirus C 		ASN 2 358
ALA 2 284
LEU 2 341
GLY 2 350
THR 2 253		 None
 1.32A 3dl9A-5zvs2:
undetectable		 3dl9A-5zvs2:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3EIG_A_MTXA200_2 2pff FATTY ACID
SYNTHASE SUBUNIT
ALPHA

Saccharomyces
cerevisiae 		ASP A1391
ARG A1017
ILE A1319
VAL A1404
THR A1528		 None
 1.46A 3eigA-2pffA:
undetectable		 3eigA-2pffA:
11.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ELZ_B_CHDB200_0 3hut PUTATIVE
BRANCHED-CHAIN
AMINO ACID ABC
TRANSPORTER

Rhodospirillum
rubrum 		PRO A 311
VAL A 300
THR A 358
GLY A 356
LYS A 369		 None
 1.46A 3elzB-3hutA:
undetectable		 3elzB-3hutA:
16.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3K9F_F_LFXF0_1 3aty PROSTAGLANDIN F2A
SYNTHASE

Trypanosoma cruzi 		SER A 210
ARG A 207
ARG A 249
GLY A 196
GLU A 193		 None
None
FMN A 500 (-2.9A)
None
None
 1.50A 3k9fA-3atyA:
undetectable
3k9fB-3atyA:
undetectable
3k9fC-3atyA:
undetectable		 3k9fA-3atyA:
22.64
3k9fB-3atyA:
22.64
3k9fC-3atyA:
20.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3KEC_A_HAEA272_1 2y0o PROBABLE D-LYXOSE
KETOL-ISOMERASE

Bacillus subtilis 		LEU A 58
HIS A 137
GLU A 82
HIS A 71
HIS A 69		 None
ZN A1173 (-3.4A)
ZN A1173 (-2.6A)
ZN A1173 (-3.4A)
ZN A1173 (-3.6A)
 1.02A 3kecA-2y0oA:
undetectable		 3kecA-2y0oA:
18.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3KEC_A_HAEA272_1 5xne -

- 		LEU B 31
HIS B 204
GLU B 251
HIS B 191
HIS B 193		 None
ZN B 301 (-3.3A)
ZN B 301 ( 4.5A)
ZN B 301 (-3.5A)
ZN B 301 (-3.4A)
 1.46A 3kecA-5xneB:
undetectable		 3kecA-5xneB:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3OWX_A_XRAA233_2 6eoj PROTEIN CFT1

Saccharomyces
cerevisiae 		VAL A 672
PHE A 734
ILE A 679
PHE A 732
PHE A 744		 None
 1.46A 3owxB-6eojA:
undetectable		 3owxB-6eojA:
9.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3PGY_B_GLYB511_0 2o36 THIMET
OLIGOPEPTIDASE

Homo sapiens 		SER A 461
GLU A 467
LEU A 463
GLN A 464
LYS A 357		 None
 1.01A 3pgyB-2o36A:
0.0		 3pgyB-2o36A:
20.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3R0L_D_ACTD127_0 3h0g DNA-DIRECTED RNA
POLYMERASE II
SUBUNIT RPB2

Schizosaccharomyc
es pombe 		PHE B 387
ILE B 619
GLY B 506
CYH B 509
HIS B 504		 None
 1.30A 3r0lD-3h0gB:
undetectable		 3r0lD-3h0gB:
7.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3R4X_A_PZAA597_0 1d7w MYELOPEROXIDASE
MYELOPEROXIDASE

Homo sapiens;
Homo sapiens 		GLN A 91
ASP A 94
HIS A 95
ARG C 239
GLU C 242		 HEM A 605 ( 3.4A)
HEM A 605 (-2.1A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
 0.36A 3r4xA-1d7wA:
undetectable		 3r4xA-1d7wA:
38.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3R55_A_PZAA597_0 1d7w MYELOPEROXIDASE
MYELOPEROXIDASE

Homo sapiens;
Homo sapiens 		GLN A 91
ASP A 94
HIS A 95
ARG C 239
GLU C 242		 HEM A 605 ( 3.4A)
HEM A 605 (-2.1A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
 0.33A 3r55A-1d7wA:
undetectable		 3r55A-1d7wA:
38.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3SI7_D_ACTD4_0 3gdw SIGMA-54
INTERACTION DOMAIN
PROTEIN

Enterococcus
faecalis 		LEU A 622
LEU A 602
GLY A 546
GLY A 605
THR A 630		 None
 1.29A 3si7C-3gdwA:
undetectable
3si7D-3gdwA:
undetectable		 3si7C-3gdwA:
21.38
3si7D-3gdwA:
21.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3TKD_A_CYZA266_2 3lft UNCHARACTERIZED
PROTEIN

Streptococcus
pneumoniae 		ILE A 282
PRO A 166
SER A 317
LYS A 316
GLY A 315		 None
 1.32A 3tkdB-3lftA:
undetectable		 3tkdB-3lftA:
25.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3TM4_A_SAMA401_1 1boo PROTEIN (N-4
CYTOSINE-SPECIFIC
METHYLTRANSFERASE
PVU II)

Proteus vulgaris 		HIS A 246
SER A 276
THR A 278
GLU A 294
ASP A 34		 SAH A 401 (-4.0A)
SAH A 401 (-2.7A)
SAH A 401 (-4.0A)
SAH A 401 (-2.9A)
SAH A 401 (-4.0A)
 0.49A 3tm4A-1booA:
undetectable		 3tm4A-1booA:
24.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3TWP_D_SALD404_1 6eoj POLYADENYLATION
FACTOR SUBUNIT
2,POLYADENYLATION
FACTOR SUBUNIT 2
PROTEIN CFT1

Saccharomyces
cerevisiae 		ASN D 69
ALA D 70
PRO D 67
TYR D 43
ALA A1143		 None
 1.37A 3twpD-6eojD:
undetectable		 3twpD-6eojD:
20.54
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UJ7_B_SAMB302_1 3psg PEPSINOGEN

Sus scrofa 		TYR A 9
SER A 36
ASP A 215
ASP A 303
ILE A 306		 None
 1.42A 3uj7B-3psgA:
undetectable		 3uj7B-3psgA:
19.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRI_A_CAMA502_0 2rb7 PEPTIDASE,
M20/M25/M40 FAMILY

Desulfovibrio
alaskensis 		LEU A 313
GLY A 320
THR A 290
ILE A 170
VAL A 169		 None
 1.40A 3wriA-2rb7A:
undetectable		 3wriA-2rb7A:
22.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRI_A_CAMA502_0 3e0x LIPASE-ESTERASE
RELATED PROTEIN

Clostridium
acetobutylicum 		LEU A 96
GLY A 115
THR A 199
ILE A 191
VAL A 192		 None
 1.33A 3wriA-3e0xA:
undetectable		 3wriA-3e0xA:
20.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRI_B_CAMB502_0 2rb7 PEPTIDASE,
M20/M25/M40 FAMILY

Desulfovibrio
alaskensis 		LEU A 313
GLY A 320
THR A 290
ILE A 170
VAL A 169		 None
 1.39A 3wriB-2rb7A:
undetectable		 3wriB-2rb7A:
22.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRI_B_CAMB502_0 3e0x LIPASE-ESTERASE
RELATED PROTEIN

Clostridium
acetobutylicum 		LEU A 96
GLY A 115
THR A 199
ILE A 191
VAL A 192		 None
 1.33A 3wriB-3e0xA:
undetectable		 3wriB-3e0xA:
20.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRK_A_CAMA502_0 2o0x 3-PHOSPHOSHIKIMATE
1-CARBOXYVINYLTRAN
SFERASE

Mycobacterium
tuberculosis 		PHE A 415
LEU A 395
GLY A 394
ILE A 405
VAL A 402		 None
 1.33A 3wrkA-2o0xA:
undetectable		 3wrkA-2o0xA:
21.37
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRK_A_CAMA502_0 3ui7 CAMP AND
CAMP-INHIBITED
CGMP 3',5'-CYCLIC
PHOSPHODIESTERASE
10A

Homo sapiens 		PHE A 477
LEU A 464
GLY A 488
ILE A 479
VAL A 531		 None
 1.45A 3wrkA-3ui7A:
undetectable		 3wrkA-3ui7A:
20.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRK_A_CAMA502_0 4rvh D-MYCAROSE
3-C-METHYLTRANSFER
ASE

Streptomyces
argillaceus 		PHE A 180
LEU A 61
GLY A 231
ILE A 205
VAL A 261		 None
 1.37A 3wrkA-4rvhA:
undetectable		 3wrkA-4rvhA:
23.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3WRK_A_CAMA502_0 6cgs CADHERIN-7

Mus musculus 		PHE A 155
LEU A 205
GLY A 114
ILE A 164
VAL A 126		 None
 1.29A 3wrkA-6cgsA:
undetectable		 3wrkA-6cgsA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4AE1_B_NCAB1536_0 1efy POLY (ADP-RIBOSE)
POLYMERASE

Gallus gallus 		HIS A 862
GLY A 863
TYR A 896
TYR A 907
GLU A 988		 BZC A 201 (-4.0A)
BZC A 201 (-3.9A)
BZC A 201 (-4.0A)
BZC A 201 (-3.6A)
BZC A 201 (-4.0A)
 0.46A 4ae1B-1efyA:
0.1		 4ae1B-1efyA:
21.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 1lla HEMOCYANIN
(SUBUNIT TYPE II)

Limulus
polyphemus 		HIS A 364
HIS A 324
HIS A 173
HIS A 204
HIS A 177		 CU A 630 (-3.0A)
CU A 630 (-3.3A)
CU A 629 (-3.2A)
CU A 629 (-3.1A)
CU A 629 (-3.2A)
 1.38A 4ef3A-1llaA:
undetectable		 4ef3A-1llaA:
21.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4bed HEMOCYANIN KLH1

Megathura
crenulata 		HIS B3106
HIS B3075
HIS B2946
HIS B2974
HIS B2965		 CUO B9008 (-3.3A)
CUO B9008 (-2.8A)
CUO B9008 (-3.1A)
CUO B9008 (-2.9A)
CUO B9008 (-3.2A)
 1.30A 4ef3A-4bedB:
undetectable		 4ef3A-4bedB:
15.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4i7h PEROXIDE STRESS
SENSING REGULATOR

Streptococcus
pyogenes 		HIS A 6
HIS A 99
HIS A 19
HIS A 4
HIS A 97		 NI A 201 (-3.6A)
NI A 201 (-3.5A)
NI A 201 (-3.5A)
NI A 201 (-3.6A)
NI A 201 (-3.6A)
 1.29A 4ef3A-4i7hA:
undetectable		 4ef3A-4i7hA:
14.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 157
HIS A 156
HIS A 297
HIS A 298
HIS A 294		 ZN A 401 (-3.3A)
ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.1A)
 1.22A 4ef3A-4ymkA:
undetectable		 4ef3A-4ymkA:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 298
HIS A 297
HIS A 156
HIS A 157
HIS A 153		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.10A 4ef3A-4ymkA:
undetectable		 4ef3A-4ymkA:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 345
HIS A 349
HIS A 330		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 401 (-3.5A)
ZN A 401 (-3.2A)
ZN A 401 (-3.3A)
 1.26A 4ef3A-4zr0A:
undetectable		 4ef3A-4zr0A:
21.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.5A)
 1.19A 4ef3A-4zr0A:
undetectable		 4ef3A-4zr0A:
21.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.5A)
 1.25A 4ef3A-4zr0A:
undetectable		 4ef3A-4zr0A:
21.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 244
HIS A 249
HIS A 349
HIS A 348
HIS A 272		 ZN A 402 (-3.5A)
ZN A 402 (-3.2A)
ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 402 (-3.5A)
 1.25A 4ef3A-4zr1A:
undetectable		 4ef3A-4zr1A:
20.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 244
HIS A 268
HIS A 345
HIS A 348
HIS A 349		 ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
ZN A 401 (-3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
 1.39A 4ef3A-4zr1A:
undetectable		 4ef3A-4zr1A:
20.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.5A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.4A)
 1.25A 4ef3A-4zr1A:
undetectable		 4ef3A-4zr1A:
20.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
 1.28A 4ef3A-4zr1A:
undetectable		 4ef3A-4zr1A:
20.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EF3_A_CUA1003_0 4zyo ACYL-COA
DESATURASE

Homo sapiens 		HIS A 302
HIS A 301
HIS A 160
HIS A 161
HIS A 157		 ZN A 402 (-3.5A)
ZN A 401 (-3.4A)
ZN A 402 (-3.2A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.25A 4ef3A-4zyoA:
undetectable		 4ef3A-4zyoA:
20.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EJJ_C_NCTC501_1 2dup VESICULAR
INTEGRAL-MEMBRANE
PROTEIN VIP36

Canis lupus 		PHE A 118
PHE A 206
ILE A 133
GLY A 132
THR A 163		 None
 1.30A 4ejjC-2dupA:
undetectable		 4ejjC-2dupA:
19.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EJJ_C_NCTC501_1 3tqi GMP SYNTHASE
[GLUTAMINE-HYDROLY
ZING]

Coxiella burnetii 		PHE A 122
PHE A 180
ILE A 193
GLY A 190
THR A 187		 None
 1.35A 4ejjC-3tqiA:
undetectable		 4ejjC-3tqiA:
23.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4EJJ_C_NCTC501_1 4v2x ENDO-BETA-1,4-GLUC
ANASE (CELLULASE
B)

Bacillus
halodurans 		PHE A 527
PHE A 472
ILE A 551
GLY A 560
THR A 465		 None
 1.44A 4ejjC-4v2xA:
undetectable		 4ejjC-4v2xA:
21.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 2i7t CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR
73 KDA SUBUNIT

Homo sapiens 		HIS A 76
HIS A 158
HIS A 396
HIS A 418
ASP A 75		 ZN A 481 (-3.4A)
ZN A 482 ( 3.3A)
SO4 A 491 (-4.0A)
ZN A 481 ( 3.4A)
ZN A 481 ( 2.6A)
 1.17A 4h9mA-2i7tA:
undetectable		 4h9mA-2i7tA:
22.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 2xr1 CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR
100 KD SUBUNIT

Methanosarcina
mazei 		HIS A 247
HIS A 329
HIS A 580
HIS A 604
ASP A 246		 ZN A1639 (-3.3A)
ZN A1638 (-3.5A)
None
ZN A1639 (-3.3A)
ZN A1639 (-2.7A)
 1.18A 4h9mA-2xr1A:
undetectable		 4h9mA-2xr1A:
22.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 3zq4 RIBONUCLEASE J 1

Bacillus subtilis 		HIS A 368
HIS A 74
HIS A 79
HIS A 390
ASP A 195		 None
ZN A1557 (-3.0A)
ZN A1556 (-3.2A)
ZN A1556 (-3.4A)
None
 1.46A 4h9mA-3zq4A:
undetectable		 4h9mA-3zq4A:
22.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 4mln PREDICTED HD
PHOSPHOHYDROLASE
PHNZ

uncultured
bacterium
HF130_AEPn_1 		HIS A 58
HIS A 62
HIS A 80
HIS A 104
ASP A 161		 FE A 201 (-3.2A)
ODV A 203 (-4.1A)
FE A 202 ( 3.4A)
FE A 202 ( 3.3A)
FE A 201 (-2.4A)
 0.90A 4h9mA-4mlnA:
undetectable		 4h9mA-4mlnA:
13.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 4n6w PREDICTED HD
PHOSPHOHYDROLASE
PHNZ

uncultured
bacterium
HF130_AEPn_1 		HIS A 58
HIS A 62
HIS A 80
HIS A 104
ASP A 161		 FE A 202 (-3.3A)
FLC A 203 (-4.0A)
FE A 201 ( 3.4A)
FE A 201 ( 3.4A)
FE A 202 ( 2.5A)
 0.93A 4h9mA-4n6wA:
undetectable		 4h9mA-4n6wA:
14.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 4xwt DR2417

Deinococcus
radiodurans 		HIS A 381
HIS A 84
HIS A 89
HIS A 403
ASP A 209		 U5P A 606 (-3.9A)
ZN A 601 (-3.5A)
ZN A 602 (-3.3A)
ZN A 602 (-3.2A)
None
 1.35A 4h9mA-4xwtA:
undetectable		 4h9mA-4xwtA:
20.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4H9M_A_HAEA929_1 5a0t RIBONUCLEASE J

Streptomyces
coelicolor 		HIS A 377
HIS A 84
HIS A 89
HIS A 399
ASP A 205		 G E 1 ( 3.9A)
ZN A1458 (-3.6A)
ZN A1457 (-3.5A)
ZN A1457 (-3.5A)
None
 1.41A 4h9mA-5a0tA:
undetectable		 4h9mA-5a0tA:
22.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4IG5_A_MMZA616_1 1d7w MYELOPEROXIDASE

Homo sapiens 		GLN A 91
HIS A 95
ARG C 239
GLU C 242
LEU C 246		 HEM A 605 ( 3.4A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
None
 0.35A 4ig5A-1d7wA:
undetectable		 4ig5A-1d7wA:
38.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4IG5_B_MMZB617_1 1d7w MYELOPEROXIDASE

Homo sapiens 		GLN A 91
HIS A 95
ARG C 239
GLU C 242
LEU C 246		 HEM A 605 ( 3.4A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
None
 0.34A 4ig5B-1d7wA:
undetectable		 4ig5B-1d7wA:
38.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4K17_B_OHBB701_0 2fvm DIHYDROPYRIMIDINAS
E

Lachancea
kluyveri 		GLU A 201
SER A 258
ARG A 228
PRO A 332
SER A 257		 None
 1.41A 4k17B-2fvmA:
undetectable		 4k17B-2fvmA:
20.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4K4Y_A_ACTA502_0 4qfv ANK-N5C-281

synthetic
construct 		LYS A 88
LEU A 89
GLU A 85
LEU A 51
LYS A 55		 None
 1.44A 4k4yA-4qfvA:
undetectable		 4k4yA-4qfvA:
20.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4K4Y_I_ACTI503_0 4qfv ANK-N5C-281

synthetic
construct 		LYS A 88
LEU A 89
GLU A 85
LEU A 51
LYS A 55		 None
 1.46A 4k4yI-4qfvA:
undetectable		 4k4yI-4qfvA:
20.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4L49_A_CAMA502_0 4xxw PROTOCADHERIN-15

Mus musculus 		PHE B 183
TYR B 207
LEU B 234
VAL B 135
VAL B 141		 None
 1.35A 4l49A-4xxwB:
undetectable		 4l49A-4xxwB:
19.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4LB0_B_ACTB401_0 1sf8 CHAPERONE PROTEIN
HTPG

Escherichia coli 		GLU A 594
VAL A 593
LEU A 519
VAL A 523
PHE A 568		 None
 1.37A 4lb0B-1sf8A:
undetectable		 4lb0B-1sf8A:
17.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4LB0_B_ACTB401_0 5kxf FLOWERING TIME
CONTROL PROTEIN
FPA

Arabidopsis
thaliana 		GLU A 465
VAL A 496
LEU A 468
VAL A 472
PHE A 498		 None
 1.35A 4lb0B-5kxfA:
undetectable		 4lb0B-5kxfA:
19.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4M93_B_ACTB303_0 2w38 SIALIDASE

Pseudomonas
aeruginosa 		GLY A 296
SER A 295
ALA A 294
PHE A 313
GLU A 315		 None
 1.24A 4m93B-2w38A:
undetectable
4m93C-2w38A:
2.1		 4m93B-2w38A:
20.45
4m93C-2w38A:
20.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4M93_B_ACTB303_0 3id3 REGULATOR OF SIGMA
E PROTEASE

Escherichia coli 		GLY A 303
SER A 233
ALA A 234
PHE A 301
GLU A 290		 None
 1.33A 4m93B-3id3A:
undetectable
4m93C-3id3A:
undetectable		 4m93B-3id3A:
18.06
4m93C-3id3A:
17.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4MGH_A_ACTA1320_0 2pr7 HALOACID
DEHALOGENASE/EPOXI
DE HYDROLASE
FAMILY

Corynebacterium
glutamicum 		VAL A 63
LEU A 65
ILE A 51
LEU A 54
ARG A 52		 None
None
None
EDO A 138 ( 4.8A)
None
 1.31A 4mghA-2pr7A:
undetectable		 4mghA-2pr7A:
8.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4MGH_A_ACTA1320_0 5hzr SNF2-FAMILY ATP
DEPENDENT
CHROMATIN
REMODELING FACTOR
LIKE PROTEIN

Thermothelomyces
thermophila 		VAL A 797
LEU A1008
ILE A 998
LEU A 997
ARG A 996		 None
 1.24A 4mghA-5hzrA:
undetectable		 4mghA-5hzrA:
20.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4MGH_A_ACTA1320_0 5ve3 BPPRF

Paraburkholderia
phytofirmans 		VAL B 271
LEU B 304
ILE B 292
LEU B 291
ARG B 290		 None
 1.16A 4mghA-5ve3B:
undetectable		 4mghA-5ve3B:
15.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4N48_A_SAMA601_1 3dwo PROBABLE OUTER
MEMBRANE PROTEIN

Pseudomonas
aeruginosa 		ASN X 9
ALA X 11
GLY X 12
ASP X 226
ASP X 344		 None
 1.22A 4n48A-3dwoX:
undetectable		 4n48A-3dwoX:
20.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4NKX_B_STRB601_2 2vdu TRNA
(GUANINE-N(7)-)-ME
THYLTRANSFERASE-AS
SOCIATED WD REPEAT
PROTEIN TRM82

Saccharomyces
cerevisiae 		ILE B 306
LEU B 288
ASP B 262
GLU B 307
VAL B 433		 None
 1.30A 4nkxB-2vduB:
undetectable		 4nkxB-2vduB:
21.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4O8F_A_BRLA501_2 1e3d [NIFE] HYDROGENASE
LARGE SUBUNIT
[NIFE] HYDROGENASE
SMALL SUBUNIT

Desulfovibrio
desulfuricans 		GLY B 174
LEU B 124
ILE A 48
LEU B 206
LEU B 133		 None
 1.47A 4o8fA-1e3dB:
0.0		 4o8fA-1e3dB:
17.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4O8F_A_BRLA501_2 1txg GLYCEROL-3-PHOSPHA
TE DEHYDROGENASE
[NAD(P)+]

Archaeoglobus
fulgidus 		GLY A 83
LEU A 102
ILE A 108
LEU A 124
LEU A 65		 None
 1.35A 4o8fA-1txgA:
undetectable		 4o8fA-1txgA:
23.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4O8F_A_BRLA501_2 2wtb FATTY ACID
MULTIFUNCTIONAL
PROTEIN (ATMFP2)

Arabidopsis
thaliana 		GLY A 149
LEU A 98
ILE A 89
LEU A 31
LEU A 183		 None
 1.37A 4o8fA-2wtbA:
undetectable		 4o8fA-2wtbA:
19.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4R82_A_ACTA205_0 3wz0 RIBONUCLEASE P
PROTEIN COMPONENT
2

Thermococcus
kodakarensis 		SER C 93
GLY C 92
ARG C 27
GLU C 33
PHE C 29		 None
 1.43A 4r82A-3wz0C:
undetectable
4r82B-3wz0C:
undetectable		 4r82A-3wz0C:
23.24
4r82B-3wz0C:
23.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4RZV_A_032A801_2 1xtz RIBOSE-5-PHOSPHATE
ISOMERASE

Saccharomyces
cerevisiae 		ILE A 102
VAL A 132
PHE A 80
CYH A 75
HIS A 39		 None
 1.48A 4rzvA-1xtzA:
undetectable		 4rzvA-1xtzA:
17.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4XDT_A_ACTA406_0 4xdt FAD:PROTEIN FMN
TRANSFERASE

Treponema
pallidum 		SER A 27
LYS A 28
ARG A 29
LEU A 181
ASP A 182		 ACT A 406 (-2.6A)
None
None
ACT A 406 (-4.4A)
ACT A 406 ( 2.5A)
 0.03A 4xdtA-4xdtA:
undetectable		 4xdtA-4xdtA:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XDT_A_ACTA409_0 3g7t ENVELOPE PROTEIN

Dengue virus 		ILE A 43
VAL A 23
ILE A 6
VAL A 31
THR A 33		 None
 1.25A 4xdtA-3g7tA:
undetectable		 4xdtA-3g7tA:
21.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XDT_A_ACTA409_0 3o8l 6-PHOSPHOFRUCTOKIN
ASE, MUSCLE TYPE

Oryctolagus
cuniculus 		ILE A 116
VAL A 20
ILE A 84
VAL A 34
THR A 82		 None
 1.48A 4xdtA-3o8lA:
undetectable		 4xdtA-3o8lA:
18.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XDT_A_ACTA409_0 3v2b POLY [ADP-RIBOSE]
POLYMERASE 15

Homo sapiens 		ILE A 354
VAL A 300
ILE A 386
VAL A 369
THR A 365		 None
 1.19A 4xdtA-3v2bA:
undetectable		 4xdtA-3v2bA:
22.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XDT_A_ACTA409_0 4m0k ADENINE
PHOSPHORIBOSYLTRAN
SFERASE

Rhodothermus
marinus 		ILE A 114
VAL A 120
ILE A 122
VAL A 140
THR A 136		 None
 1.05A 4xdtA-4m0kA:
undetectable		 4xdtA-4m0kA:
23.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XDT_A_ACTA409_0 4rgd BACTERIOCIN AS-48

Enterococcus
faecalis 		ILE A 7
VAL A 35
ILE A 31
VAL A 11
THR A 14		 None
 1.40A 4xdtA-4rgdA:
undetectable		 4xdtA-4rgdA:
12.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XE3_A_CL6A502_1 1xdi RV3303C-LPDA

Mycobacterium
tuberculosis 		LEU A 8
ALA A 314
THR A 307
VAL A 289
ILE A 291		 FAD A 999 ( 4.8A)
None
None
None
None
 1.10A 4xe3A-1xdiA:
undetectable		 4xe3A-1xdiA:
24.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XE3_A_CL6A502_1 4bej DYNAMIN 1-LIKE
PROTEIN

Homo sapiens 		LEU A 67
ALA A 286
THR A 282
VAL A 258
ILE A 262		 None
 1.11A 4xe3A-4bejA:
undetectable		 4xe3A-4bejA:
23.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XE3_B_CL6B502_1 1u2v ARP2/3 COMPLEX
16KDA SUBUNIT
ARP2/3 COMPLEX
20KDA SUBUNIT

Bos taurus 		LEU G 125
ALA F 11
THR F 15
VAL G 144
ILE G 141		 None
 1.00A 4xe3B-1u2vG:
undetectable		 4xe3B-1u2vG:
16.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XE3_B_CL6B502_1 2raf PUTATIVE
DINUCLEOTIDE-BINDI
NG OXIDOREDUCTASE

Lactobacillus
plantarum 		LEU A 98
ALA A 91
THR A 71
VAL A 46
ILE A 70		 None
None
NAP A 200 ( 4.2A)
NAP A 200 ( 4.1A)
NAP A 200 ( 4.3A)
 1.40A 4xe3B-2rafA:
undetectable		 4xe3B-2rafA:
18.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XE3_B_CL6B502_1 3tdf DIHYDRODIPICOLINAT
E SYNTHASE

Acinetobacter
baumannii 		LEU A 256
ALA A 207
THR A 36
VAL A 28
ILE A 39		 None
 1.49A 4xe3B-3tdfA:
undetectable		 4xe3B-3tdfA:
22.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4Z3O_F_MFXF101_1 3c75 METHYLAMINE
DEHYDROGENASE
HEAVY CHAIN

Paracoccus
versutus 		ARG H 340
ARG H 312
GLY H 286
GLU H 305
SER H 349		 None
 1.42A 4z3oA-3c75H:
undetectable
4z3oB-3c75H:
undetectable		 4z3oA-3c75H:
19.95
4z3oB-3c75H:
19.95
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4ZE1_A_X2NA602_2 5hs1 LANOSTEROL
14-ALPHA
DEMETHYLASE

Saccharomyces
cerevisiae 		VAL A 70
TYR A 126
ILE A 139
PRO A 238
THR A 318		 None
VOR A 602 ( 3.8A)
VOR A 602 (-4.3A)
None
HEM A 601 (-3.4A)
 0.50A 4ze1A-5hs1A:
undetectable		 4ze1A-5hs1A:
99.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4ZE1_A_X2NA602_2 5hs1 LANOSTEROL
14-ALPHA
DEMETHYLASE

Saccharomyces
cerevisiae 		VAL A 71
TYR A 126
ILE A 139
PRO A 238
THR A 318		 None
VOR A 602 ( 3.8A)
VOR A 602 (-4.3A)
None
HEM A 601 (-3.4A)
 1.32A 4ze1A-5hs1A:
undetectable		 4ze1A-5hs1A:
99.81
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ZZC_E_ACTE406_0 2f4n HYPOTHETICAL
PROTEIN MJ1651

Methanocaldococcu
s jannaschii 		ILE A 151
ILE A 125
ARG A 123
TYR A 103
GLU A 97		 None
 1.13A 4zzcE-2f4nA:
undetectable		 4zzcE-2f4nA:
20.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5BTI_E_LFXE101_1 1ufa TT1467 PROTEIN

Thermus
thermophilus 		SER A 258
ARG A 387
GLY A 179
THR A 385
GLU A 138		 None
 1.39A 5btiA-1ufaA:
undetectable
5btiB-1ufaA:
undetectable		 5btiA-1ufaA:
20.70
5btiB-1ufaA:
18.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5BTI_E_LFXE101_1 3bg9 PYRUVATE
CARBOXYLASE,
MITOCHONDRIAL

Homo sapiens 		SER A 910
ARG A 675
GLY A 609
THR A 568
GLU A 605		 None
 1.36A 5btiA-3bg9A:
undetectable
5btiB-3bg9A:
undetectable		 5btiA-3bg9A:
22.34
5btiB-3bg9A:
17.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5BTI_F_LFXF101_1 1ufa TT1467 PROTEIN

Thermus
thermophilus 		SER A 258
ARG A 387
GLY A 179
THR A 385
GLU A 138		 None
 1.47A 5btiC-1ufaA:
undetectable
5btiD-1ufaA:
undetectable		 5btiC-1ufaA:
20.70
5btiD-1ufaA:
18.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5CDQ_V_MFXV2101_1 2pvs PANCREATIC
LIPASE-RELATED
PROTEIN 2

Homo sapiens 		SER A 136
ARG A 164
GLY A 162
GLU A 160
ARG A 168		 None
 1.44A 5cdqR-2pvsA:
undetectable
5cdqS-2pvsA:
3.1
5cdqT-2pvsA:
undetectable		 5cdqR-2pvsA:
21.04
5cdqS-2pvsA:
17.63
5cdqT-2pvsA:
21.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 1kkh MEVALONATE KINASE

Methanocaldococcu
s jannaschii 		PHE A 100
ILE A 67
GLY A 99
ILE A 85
LEU A 64		 None
 1.41A 5dzkB-1kkhA:
undetectable
5dzkI-1kkhA:
undetectable
5dzkW-1kkhA:
undetectable		 5dzkB-1kkhA:
19.09
5dzkI-1kkhA:
22.33
5dzkW-1kkhA:
0.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 1m93 SERINE PROTEINASE
INHIBITOR 2
SERINE PROTEINASE
INHIBITOR 2

Cowpox virus;
Cowpox virus 		PHE B 77
ILE A 29
GLY A 33
ILE B 81
LEU A 30		 None
 1.49A 5dzkB-1m93B:
undetectable
5dzkI-1m93B:
undetectable
5dzkW-1m93B:
undetectable		 5dzkB-1m93B:
23.32
5dzkI-1m93B:
22.57
5dzkW-1m93B:
0.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 3ec7 PUTATIVE
DEHYDROGENASE

Salmonella
enterica 		PHE A 125
ILE A 178
GLY A 304
ILE A 175
LEU A 306		 None
 1.19A 5dzkB-3ec7A:
undetectable
5dzkI-3ec7A:
1.5
5dzkW-3ec7A:
undetectable		 5dzkB-3ec7A:
21.30
5dzkI-3ec7A:
20.55
5dzkW-3ec7A:
0.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 3onq REGULATOR OF
POLYKETIDE
SYNTHASE
EXPRESSION

Bifidobacterium
adolescentis 		PHE A 115
ILE A 85
GLY A 57
ILE A 71
LEU A 93		 None
 1.07A 5dzkB-3onqA:
undetectable
5dzkI-3onqA:
undetectable
5dzkW-3onqA:
undetectable		 5dzkB-3onqA:
23.28
5dzkI-3onqA:
22.94
5dzkW-3onqA:
1.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 3sun DNA POLYMERASE

Escherichia virus
RB69 		PHE A 701
ILE A 727
GLY A 700
ILE A 749
LEU A 710		 None
 1.46A 5dzkB-3sunA:
undetectable
5dzkI-3sunA:
undetectable
5dzkW-3sunA:
undetectable		 5dzkB-3sunA:
13.39
5dzkI-3sunA:
13.16
5dzkW-3sunA:
1.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 4bn7 COPPER INDUCED
NITROREDUCTASE D

Lactococcus
lactis 		PHE A 179
ILE A 50
GLY A 97
ILE A 30
LEU A 51		 None
 1.49A 5dzkB-4bn7A:
undetectable
5dzkI-4bn7A:
undetectable
5dzkW-4bn7A:
undetectable		 5dzkB-4bn7A:
22.27
5dzkI-4bn7A:
24.00
5dzkW-4bn7A:
4.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 4kjd INTESTINAL-TYPE
ALKALINE
PHOSPHATASE 1

Rattus norvegicus 		PHE A 334
ILE A 354
GLY A 312
ILE A 338
LEU A 40		 None
 1.50A 5dzkB-4kjdA:
undetectable
5dzkI-4kjdA:
undetectable
5dzkW-4kjdA:
undetectable		 5dzkB-4kjdA:
18.31
5dzkI-4kjdA:
17.12
5dzkW-4kjdA:
0.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 4wed ABC TRANSPORTER,
PERIPLASMIC
SOLUTE-BINDING
PROTEIN

Sinorhizobium
meliloti 		PHE A 419
ILE A 385
GLY A 418
ILE A 381
LEU A 417		 None
 1.44A 5dzkB-4wedA:
undetectable
5dzkI-4wedA:
undetectable
5dzkW-4wedA:
undetectable		 5dzkB-4wedA:
19.31
5dzkI-4wedA:
17.39
5dzkW-4wedA:
0.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 5d1r RV1816
TRANSCRIPTIONAL
REGULATOR

Mycobacterium
tuberculosis 		PHE A 179
ILE A 155
GLY A 181
ILE A 146
LEU A 157		 None
 1.38A 5dzkB-5d1rA:
undetectable
5dzkI-5d1rA:
undetectable
5dzkW-5d1rA:
undetectable		 5dzkB-5d1rA:
24.90
5dzkI-5d1rA:
25.91
5dzkW-5d1rA:
1.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_W_BEZW801_0 5gvs PROBABLE
ATP-DEPENDENT RNA
HELICASE DDX41

Homo sapiens 		PHE A 226
ILE A 212
GLY A 230
ILE A 396
LEU A 233		 None
 1.35A 5dzkB-5gvsA:
undetectable
5dzkI-5gvsA:
undetectable
5dzkW-5gvsA:
undetectable		 5dzkB-5gvsA:
22.98
5dzkI-5gvsA:
19.42
5dzkW-5gvsA:
1.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_Y_BEZY801_0 1kkh MEVALONATE KINASE

Methanocaldococcu
s jannaschii 		PHE A 100
ILE A 67
GLY A 99
ILE A 85
LEU A 64		 None
 1.39A 5dzkd-1kkhA:
undetectable
5dzkk-1kkhA:
0.4
5dzky-1kkhA:
undetectable		 5dzkd-1kkhA:
19.09
5dzkk-1kkhA:
22.33
5dzky-1kkhA:
0.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_Y_BEZY801_0 3sun DNA POLYMERASE

Escherichia virus
RB69 		PHE A 701
ILE A 727
GLY A 700
ILE A 749
LEU A 710		 None
 1.43A 5dzkd-3sunA:
undetectable
5dzkk-3sunA:
undetectable
5dzky-3sunA:
undetectable		 5dzkd-3sunA:
13.39
5dzkk-3sunA:
13.16
5dzky-3sunA:
1.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5DZK_Y_BEZY801_0 5o7x RNA POLYMERASE
I-SPECIFIC
TRANSCRIPTION
INITIATION FACTOR
RRN11

Saccharomyces
cerevisiae 		PHE C 236
ILE C 247
GLY C 252
ILE C 240
LEU C 250		 None
 1.20A 5dzkd-5o7xC:
undetectable
5dzkk-5o7xC:
undetectable
5dzky-5o7xC:
undetectable		 5dzkd-5o7xC:
17.22
5dzkk-5o7xC:
16.60
5dzky-5o7xC:
1.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ESL_A_1YNA701_2 5u7q RHO-ASSOCIATED
PROTEIN KINASE 2

Homo sapiens 		ALA A 191
TYR A 194
PRO A 217
GLY A 101
LEU A 221		 None
 1.48A 5eslA-5u7qA:
undetectable		 5eslA-5u7qA:
20.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ESL_A_1YNA701_2 5uyg PERIPLASMIC
CHELATED
IRON-BINDING
PROTEIN YFEA

Yersinia pestis 		ALA A 179
TYR A 178
PRO A 146
GLY A 208
LEU A 297		 None
 0.96A 5eslA-5uygA:
undetectable		 5eslA-5uygA:
21.30
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5FF1_A_MMZA601_1 1d7w MYELOPEROXIDASE

Homo sapiens 		GLN A 91
HIS A 95
ARG C 239
GLU C 242
LEU C 246		 HEM A 605 ( 3.4A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
None
 0.31A 5ff1A-1d7wA:
undetectable		 5ff1A-1d7wA:
38.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5FF1_A_MMZA602_1 1d7w MYELOPEROXIDASE

Homo sapiens 		GLN A 91
HIS A 95
ARG C 239
GLU C 242
LEU C 246		 HEM A 605 ( 3.4A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
None
 0.31A 5ff1A-1d7wA:
undetectable		 5ff1A-1d7wA:
38.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5HPW_A_3CJA609_1 1d7w MYELOPEROXIDASE

Homo sapiens 		GLN A 91
HIS A 95
ARG C 239
GLU C 242
ARG C 333		 HEM A 605 ( 3.4A)
CYN A1844 (-4.1A)
HEM A 605 (-4.3A)
HEM A 605 (-2.1A)
HEM A 605 (-2.9A)
 0.47A 5hpwA-1d7wA:
undetectable		 5hpwA-1d7wA:
38.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JMN_A_FUAA1101_1 5oac MAJOR CAPSID
PROTEIN

unidentified
phage 		ILE A 3
LYS A 59
ILE A 58
HIS A 57
VAL A 56		 None
 1.07A 5jmnA-5oacA:
1.2		 5jmnA-5oacA:
14.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 1r9j TRANSKETOLASE

Leishmania
mexicana 		PRO A 35
ALA A 38
ALA A 8
ILE A 11
LEU A 70		 None
 1.19A 5jncD-1r9jA:
0.0		 5jncD-1r9jA:
17.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 1w85 PYRUVATE
DEHYDROGENASE E1
COMPONENT, ALPHA
SUBUNIT

Geobacillus
stearothermophilu
s 		PRO A 39
ALA A 37
ALA A 243
ILE A 25
LEU A 26		 None
 1.24A 5jncD-1w85A:
undetectable		 5jncD-1w85A:
20.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 1wl4 ACETYL-COENZYME A
ACETYLTRANSFERASE
2

Homo sapiens 		PRO A 297
ALA A 381
ALA A 300
ILE A 301
LEU A 335		 None
 1.47A 5jncD-1wl4A:
undetectable		 5jncD-1wl4A:
21.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 3h0r ASPARTYL/GLUTAMYL-
TRNA(ASN/GLN)
AMIDOTRANSFERASE
SUBUNIT B

Aquifex aeolicus 		PRO B 369
ALA B 373
ALA B 333
ILE B 343
LEU B 347		 None
 1.19A 5jncD-3h0rB:
undetectable		 5jncD-3h0rB:
21.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 4lrs 4-HYDROXY-2-OXOVAL
ERATE ALDOLASE

Thermomonospora
curvata 		PRO A 312
ALA A 313
ALA A 306
ILE A 316
LEU A 340		 None
 1.47A 5jncD-4lrsA:
undetectable		 5jncD-4lrsA:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 4q73 PROLINE
DEHYDROGENASE

Bradyrhizobium
diazoefficiens 		PRO A 485
ALA A 368
ALA A 488
ILE A 489
LEU A 24		 None
SO4 A2004 (-3.3A)
SO4 A2004 ( 4.2A)
None
None
 1.42A 5jncD-4q73A:
undetectable		 5jncD-4q73A:
14.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 4rlv ANKYRIN-1,
ANKYRIN-2

Homo sapiens;
Mus musculus 		PRO A2194
ALA A2195
ALA A2168
ILE A2198
LEU A1614		 None
 1.12A 5jncD-4rlvA:
undetectable		 5jncD-4rlvA:
15.09
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_D_ACTD305_0 4xbz EVDO1

Micromonospora
carbonacea 		PRO A 96
ALA A 94
ALA A 54
ILE A 97
LEU A 100		 None
 1.29A 5jncD-4xbzA:
undetectable		 5jncD-4xbzA:
20.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KMD_C_6UBC1304_1 2g3n ALPHA-GLUCOSIDASE

Sulfolobus
solfataricus 		TYR A 162
ILE A 150
LEU A 67
GLY A 66
PHE A 105		 None
 1.35A 5kmdC-2g3nA:
undetectable
5kmdD-2g3nA:
undetectable		 5kmdC-2g3nA:
18.91
5kmdD-2g3nA:
18.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KMD_C_6UBC1304_1 2i7g MONOOXYGENASE

Agrobacterium
fabrum 		TYR A 330
ILE A 327
LEU A 287
GLY A 237
PHE A 238		 None
 1.43A 5kmdC-2i7gA:
undetectable
5kmdD-2i7gA:
undetectable		 5kmdC-2i7gA:
20.93
5kmdD-2i7gA:
20.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KMD_C_6UBC1304_1 5cgl ADENOSINE
MONOPHOSPHATE-PROT
EIN TRANSFERASE
NMFIC

Neisseria
meningitidis 		TYR A 48
ILE A 45
LEU A 53
GLY A 51
PHE A 50		 None
 1.48A 5kmdC-5cglA:
undetectable
5kmdD-5cglA:
undetectable		 5kmdC-5cglA:
19.65
5kmdD-5cglA:
19.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5M0I_B_ACTB303_0 2j5a 30S RIBOSOMAL
PROTEIN S6

Aquifex aeolicus 		VAL A 32
THR A 12
ASN A 97
ASP A 83
LEU A 86		 None
 1.46A 5m0iB-2j5aA:
undetectable		 5m0iB-2j5aA:
18.15
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 1hcy ARTHROPODAN
HEMOCYANIN

Panulirus
interruptus 		HIS A 198
HIS A 194
HIS A 344
HIS A 224
HIS A 384		 CU A 665 (-3.1A)
CU A 665 (-3.0A)
CU A 666 (-3.1A)
CU A 665 (-3.5A)
CU A 666 (-3.4A)
 1.22A 5mejA-1hcyA:
undetectable		 5mejA-1hcyA:
21.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 1lla HEMOCYANIN
(SUBUNIT TYPE II)

Limulus
polyphemus 		HIS A 364
HIS A 324
HIS A 173
HIS A 204
HIS A 177		 CU A 630 (-3.0A)
CU A 630 (-3.3A)
CU A 629 (-3.2A)
CU A 629 (-3.1A)
CU A 629 (-3.2A)
 1.40A 5mejA-1llaA:
undetectable		 5mejA-1llaA:
19.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 3w6q TYROSINASE

Aspergillus
oryzae 		HIS A 372
HIS A 328
HIS A 67
HIS A 103
HIS A 94		 None
 1.34A 5mejA-3w6qA:
undetectable		 5mejA-3w6qA:
21.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4oua PROTEOLYTICALLY
ACTIVATED FORM OF
PPO4 TYROSINASE

Agaricus bisporus 		HIS A 255
HIS A 251
HIS A 57
HIS A 283
HIS A 91		 CU1 A 402 (-3.1A)
CU1 A 402 (-3.0A)
CU1 A 401 (-3.2A)
CU1 A 402 (-2.9A)
CU1 A 401 (-3.3A)
 1.31A 5mejA-4ouaA:
undetectable		 5mejA-4ouaA:
23.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 157
HIS A 156
HIS A 297
HIS A 298
HIS A 294		 ZN A 401 (-3.3A)
ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.1A)
 1.13A 5mejA-4ymkA:
undetectable		 5mejA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 298
HIS A 297
HIS A 156
HIS A 157
HIS A 153		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.01A 5mejA-4ymkA:
undetectable		 5mejA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 419
HIS A 379
HIS A 223
HIS A 252
HIS A 227		 CU A 802 (-3.1A)
CU A 802 (-3.2A)
CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 801 (-3.2A)
 1.37A 5mejA-4yzwA:
undetectable		 5mejA-4yzwA:
22.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 244
HIS A 268
HIS A 345
HIS A 348
HIS A 349		 ZN A 402 (-3.7A)
ZN A 402 (-3.5A)
ZN A 401 (-3.5A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
 1.36A 5mejA-4zr0A:
undetectable		 5mejA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.5A)
 1.10A 5mejA-4zr0A:
undetectable		 5mejA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.5A)
 1.14A 5mejA-4zr0A:
undetectable		 5mejA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 244
HIS A 268
HIS A 345
HIS A 348
HIS A 349		 ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
ZN A 401 (-3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
 1.39A 5mejA-4zr1A:
undetectable		 5mejA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.5A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.4A)
 1.15A 5mejA-4zr1A:
undetectable		 5mejA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
 1.18A 5mejA-4zr1A:
undetectable		 5mejA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEJ_A_CUA501_0 4zyo ACYL-COA
DESATURASE

Homo sapiens 		HIS A 302
HIS A 301
HIS A 160
HIS A 161
HIS A 157		 ZN A 402 (-3.5A)
ZN A 401 (-3.4A)
ZN A 402 (-3.2A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.17A 5mejA-4zyoA:
undetectable		 5mejA-4zyoA:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 1hcy ARTHROPODAN
HEMOCYANIN

Panulirus
interruptus 		HIS A 198
HIS A 194
HIS A 344
HIS A 224
HIS A 384		 CU A 665 (-3.1A)
CU A 665 (-3.0A)
CU A 666 (-3.1A)
CU A 665 (-3.5A)
CU A 666 (-3.4A)
 1.21A 5mewA-1hcyA:
undetectable		 5mewA-1hcyA:
21.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 3w6q TYROSINASE

Aspergillus
oryzae 		HIS A 372
HIS A 328
HIS A 67
HIS A 103
HIS A 94		 None
 1.34A 5mewA-3w6qA:
undetectable		 5mewA-3w6qA:
21.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4bed HEMOCYANIN KLH1

Megathura
crenulata 		HIS B3106
HIS B3075
HIS B2946
HIS B2974
HIS B2965		 CUO B9008 (-3.3A)
CUO B9008 (-2.8A)
CUO B9008 (-3.1A)
CUO B9008 (-2.9A)
CUO B9008 (-3.2A)
 1.31A 5mewA-4bedB:
undetectable		 5mewA-4bedB:
14.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4oua PROTEOLYTICALLY
ACTIVATED FORM OF
PPO4 TYROSINASE

Agaricus bisporus 		HIS A 255
HIS A 251
HIS A 57
HIS A 283
HIS A 91		 CU1 A 402 (-3.1A)
CU1 A 402 (-3.0A)
CU1 A 401 (-3.2A)
CU1 A 402 (-2.9A)
CU1 A 401 (-3.3A)
 1.30A 5mewA-4ouaA:
undetectable		 5mewA-4ouaA:
23.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 157
HIS A 156
HIS A 297
HIS A 298
HIS A 294		 ZN A 401 (-3.3A)
ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.1A)
 1.13A 5mewA-4ymkA:
undetectable		 5mewA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 298
HIS A 297
HIS A 156
HIS A 157
HIS A 153		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.01A 5mewA-4ymkA:
undetectable		 5mewA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 419
HIS A 379
HIS A 223
HIS A 252
HIS A 227		 CU A 802 (-3.1A)
CU A 802 (-3.2A)
CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 801 (-3.2A)
 1.37A 5mewA-4yzwA:
undetectable		 5mewA-4yzwA:
22.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.5A)
 1.10A 5mewA-4zr0A:
undetectable		 5mewA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.5A)
 1.14A 5mewA-4zr0A:
undetectable		 5mewA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 244
HIS A 268
HIS A 345
HIS A 348
HIS A 349		 ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
ZN A 401 (-3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
 1.38A 5mewA-4zr1A:
undetectable		 5mewA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.5A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.4A)
 1.14A 5mewA-4zr1A:
undetectable		 5mewA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
 1.18A 5mewA-4zr1A:
undetectable		 5mewA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MEW_A_CUA501_0 4zyo ACYL-COA
DESATURASE

Homo sapiens 		HIS A 302
HIS A 301
HIS A 160
HIS A 161
HIS A 157		 ZN A 402 (-3.5A)
ZN A 401 (-3.4A)
ZN A 402 (-3.2A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.17A 5mewA-4zyoA:
undetectable		 5mewA-4zyoA:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 1hcy ARTHROPODAN
HEMOCYANIN

Panulirus
interruptus 		HIS A 198
HIS A 194
HIS A 344
HIS A 224
HIS A 384		 CU A 665 (-3.1A)
CU A 665 (-3.0A)
CU A 666 (-3.1A)
CU A 665 (-3.5A)
CU A 666 (-3.4A)
 1.22A 5mhuA-1hcyA:
undetectable		 5mhuA-1hcyA:
21.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 3hhs PHENOLOXIDASE
SUBUNIT 2

Manduca sexta 		HIS A 408
HIS A 368
HIS A 215
HIS A 245
HIS A 219		 CU A 697 (-3.1A)
CU A 697 (-3.2A)
CU A 696 (-3.2A)
CU A 696 (-3.2A)
CU A 696 (-3.3A)
 1.46A 5mhuA-3hhsA:
undetectable		 5mhuA-3hhsA:
21.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 3w6q TYROSINASE

Aspergillus
oryzae 		HIS A 372
HIS A 328
HIS A 67
HIS A 103
HIS A 94		 None
 1.34A 5mhuA-3w6qA:
undetectable		 5mhuA-3w6qA:
21.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4bed HEMOCYANIN KLH1

Megathura
crenulata 		HIS B3106
HIS B3075
HIS B2946
HIS B2974
HIS B2965		 CUO B9008 (-3.3A)
CUO B9008 (-2.8A)
CUO B9008 (-3.1A)
CUO B9008 (-2.9A)
CUO B9008 (-3.2A)
 1.31A 5mhuA-4bedB:
undetectable		 5mhuA-4bedB:
14.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4oua PROTEOLYTICALLY
ACTIVATED FORM OF
PPO4 TYROSINASE

Agaricus bisporus 		HIS A 255
HIS A 251
HIS A 57
HIS A 283
HIS A 91		 CU1 A 402 (-3.1A)
CU1 A 402 (-3.0A)
CU1 A 401 (-3.2A)
CU1 A 402 (-2.9A)
CU1 A 401 (-3.3A)
 1.32A 5mhuA-4ouaA:
undetectable		 5mhuA-4ouaA:
23.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 157
HIS A 156
HIS A 297
HIS A 298
HIS A 294		 ZN A 401 (-3.3A)
ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.1A)
 1.13A 5mhuA-4ymkA:
undetectable		 5mhuA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 298
HIS A 297
HIS A 156
HIS A 157
HIS A 153		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.01A 5mhuA-4ymkA:
undetectable		 5mhuA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 419
HIS A 379
HIS A 223
HIS A 252
HIS A 227		 CU A 802 (-3.1A)
CU A 802 (-3.2A)
CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 801 (-3.2A)
 1.37A 5mhuA-4yzwA:
undetectable		 5mhuA-4yzwA:
22.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.5A)
 1.10A 5mhuA-4zr0A:
undetectable		 5mhuA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.5A)
 1.14A 5mhuA-4zr0A:
undetectable		 5mhuA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.5A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.4A)
 1.14A 5mhuA-4zr1A:
undetectable		 5mhuA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
 1.18A 5mhuA-4zr1A:
undetectable		 5mhuA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHU_A_CUA501_0 4zyo ACYL-COA
DESATURASE

Homo sapiens 		HIS A 302
HIS A 301
HIS A 160
HIS A 161
HIS A 157		 ZN A 402 (-3.5A)
ZN A 401 (-3.4A)
ZN A 402 (-3.2A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.17A 5mhuA-4zyoA:
undetectable		 5mhuA-4zyoA:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 1hcy ARTHROPODAN
HEMOCYANIN

Panulirus
interruptus 		HIS A 198
HIS A 194
HIS A 344
HIS A 224
HIS A 384		 CU A 665 (-3.1A)
CU A 665 (-3.0A)
CU A 666 (-3.1A)
CU A 665 (-3.5A)
CU A 666 (-3.4A)
 1.22A 5mhvA-1hcyA:
undetectable		 5mhvA-1hcyA:
21.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 3hhs PHENOLOXIDASE
SUBUNIT 2

Manduca sexta 		HIS A 408
HIS A 368
HIS A 215
HIS A 245
HIS A 219		 CU A 697 (-3.1A)
CU A 697 (-3.2A)
CU A 696 (-3.2A)
CU A 696 (-3.2A)
CU A 696 (-3.3A)
 1.46A 5mhvA-3hhsA:
undetectable		 5mhvA-3hhsA:
21.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 3w6q TYROSINASE

Aspergillus
oryzae 		HIS A 372
HIS A 328
HIS A 67
HIS A 103
HIS A 94		 None
 1.34A 5mhvA-3w6qA:
undetectable		 5mhvA-3w6qA:
21.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4oua PROTEOLYTICALLY
ACTIVATED FORM OF
PPO4 TYROSINASE

Agaricus bisporus 		HIS A 255
HIS A 251
HIS A 57
HIS A 283
HIS A 91		 CU1 A 402 (-3.1A)
CU1 A 402 (-3.0A)
CU1 A 401 (-3.2A)
CU1 A 402 (-2.9A)
CU1 A 401 (-3.3A)
 1.32A 5mhvA-4ouaA:
undetectable		 5mhvA-4ouaA:
23.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 157
HIS A 156
HIS A 297
HIS A 298
HIS A 294		 ZN A 401 (-3.3A)
ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.1A)
 1.14A 5mhvA-4ymkA:
undetectable		 5mhvA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4ymk ACYL-COA
DESATURASE 1

Mus musculus 		HIS A 298
HIS A 297
HIS A 156
HIS A 157
HIS A 153		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.02A 5mhvA-4ymkA:
undetectable		 5mhvA-4ymkA:
20.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 419
HIS A 379
HIS A 223
HIS A 252
HIS A 227		 CU A 802 (-3.1A)
CU A 802 (-3.2A)
CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 801 (-3.2A)
 1.37A 5mhvA-4yzwA:
undetectable		 5mhvA-4yzwA:
22.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.4A)
ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.5A)
 1.11A 5mhvA-4zr0A:
undetectable		 5mhvA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4zr0 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 402 (-3.4A)
ZN A 402 (-3.5A)
 1.15A 5mhvA-4zr0A:
undetectable		 5mhvA-4zr0A:
20.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 272
HIS A 271
HIS A 348
HIS A 349
HIS A 345		 ZN A 402 (-3.5A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.3A)
ZN A 401 (-3.2A)
ZN A 401 (-3.4A)
 1.15A 5mhvA-4zr1A:
undetectable		 5mhvA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4zr1 CERAMIDE VERY LONG
CHAIN FATTY ACID
HYDROXYLASE SCS7

Saccharomyces
cerevisiae 		HIS A 349
HIS A 348
HIS A 271
HIS A 272
HIS A 268		 ZN A 401 (-3.2A)
ZN A 402 (-3.3A)
ZN A 401 ( 3.4A)
ZN A 402 (-3.5A)
ZN A 402 (-3.3A)
 1.19A 5mhvA-4zr1A:
undetectable		 5mhvA-4zr1A:
19.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5MHV_A_CUA501_0 4zyo ACYL-COA
DESATURASE

Homo sapiens 		HIS A 302
HIS A 301
HIS A 160
HIS A 161
HIS A 157		 ZN A 402 (-3.5A)
ZN A 401 (-3.4A)
ZN A 402 (-3.2A)
ZN A 401 (-3.3A)
ZN A 401 ( 3.2A)
 1.17A 5mhvA-4zyoA:
undetectable		 5mhvA-4zyoA:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5N0W_B_SAMB501_1 3ahm OLIGOPEPTIDASE

Geobacillus sp.
MO-1 		TYR A 328
SER A 325
ALA A 324
GLN A 74
THR A 65		 None
 1.11A 5n0wB-3ahmA:
undetectable		 5n0wB-3ahmA:
22.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5N4I_A_SAMA501_1 3ahm OLIGOPEPTIDASE

Geobacillus sp.
MO-1 		TYR A 328
SER A 325
ALA A 324
GLN A 74
THR A 65		 None
 1.16A 5n4iA-3ahmA:
undetectable		 5n4iA-3ahmA:
22.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5N5K_A_HAEA306_1 2vqa SLL1358 PROTEIN

Synechocystis sp.
PCC 6803 		ILE A 272
HIS A 329
GLU A 290
HIS A 285
HIS A 283		 None
MN A1006 (-3.5A)
MN A1006 ( 2.3A)
MN A1006 ( 3.5A)
MN A1006 ( 3.4A)
 1.05A 5n5kA-2vqaA:
undetectable		 5n5kA-2vqaA:
17.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OF1_A_SALA301_1 3b6y GAMMA-INTERFERON-I
NDUCIBLE PROTEIN
IFI-16

Homo sapiens 		ALA A 32
VAL A 12
LYS A 51
PHE A 30
ILE A 60		 None
 1.15A 5of1A-3b6yA:
undetectable		 5of1A-3b6yA:
15.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OF1_A_SALA301_1 3rn2 INTERFERON-INDUCIB
LE PROTEIN AIM2

Homo sapiens 		ALA A 179
VAL A 158
LYS A 198
PHE A 177
ILE A 207		 None
 1.20A 5of1A-3rn2A:
undetectable		 5of1A-3rn2A:
19.15
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OF1_B_SALB301_1 3b6y GAMMA-INTERFERON-I
NDUCIBLE PROTEIN
IFI-16

Homo sapiens 		ALA A 15
VAL A 12
LYS A 51
PHE A 30
ILE A 60		 None
 1.48A 5of1B-3b6yA:
undetectable		 5of1B-3b6yA:
15.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OF1_B_SALB301_1 4jbm INTERFERON-INDUCIB
LE PROTEIN AIM2

Mus musculus 		ALA A 11
VAL A 8
LYS A 48
PHE A 27
ILE A 57		 None
 1.50A 5of1B-4jbmA:
undetectable		 5of1B-4jbmA:
19.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_A_PCFA1808_0 2ysk HYPOTHETICAL
PROTEIN TTHA1432

Thermus
thermophilus 		LEU A 37
LYS A 34
ALA A 38
LEU A 39
LEU A 27		 None
 1.45A 5vkqA-2yskA:
undetectable
5vkqD-2yskA:
undetectable		 5vkqA-2yskA:
6.69
5vkqD-2yskA:
6.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_A_PCFA1808_0 3r0s ACYL-[ACYL-CARRIER
-PROTEIN]--UDP-N-A
CETYLGLUCOSAMINE
O-ACYLTRANSFERASE

Campylobacter
jejuni 		LEU A 224
LYS A 225
ALA A 228
LEU A 231
LEU A 248		 None
 1.17A 5vkqA-3r0sA:
undetectable
5vkqD-3r0sA:
undetectable		 5vkqA-3r0sA:
11.10
5vkqD-3r0sA:
11.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_A_PCFA1808_0 4xj6 VC0179-LIKE
PROTEIN

Escherichia coli 		LEU A 324
LYS A 323
ALA A 326
LEU A 329
LEU A 373		 None
 1.22A 5vkqA-4xj6A:
undetectable
5vkqD-4xj6A:
undetectable		 5vkqA-4xj6A:
12.73
5vkqD-4xj6A:
12.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_B_PCFB1805_0 2ysk HYPOTHETICAL
PROTEIN TTHA1432

Thermus
thermophilus 		LEU A 27
LEU A 37
LYS A 34
ALA A 38
LEU A 39		 None
 1.44A 5vkqA-2yskA:
undetectable
5vkqB-2yskA:
undetectable		 5vkqA-2yskA:
6.69
5vkqB-2yskA:
6.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_B_PCFB1805_0 3ah6 DIVALENT-CATION
TOLERANCE PROTEIN
CUTA

Escherichia coli 		LEU A 111
LEU A 32
LYS A 35
ALA A 37
LEU A 66		 None
 1.45A 5vkqA-3ah6A:
undetectable
5vkqB-3ah6A:
undetectable		 5vkqA-3ah6A:
6.04
5vkqB-3ah6A:
6.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_B_PCFB1805_0 3r0s ACYL-[ACYL-CARRIER
-PROTEIN]--UDP-N-A
CETYLGLUCOSAMINE
O-ACYLTRANSFERASE

Campylobacter
jejuni 		LEU A 248
LEU A 224
LYS A 225
ALA A 228
LEU A 231		 None
 1.14A 5vkqA-3r0sA:
undetectable
5vkqB-3r0sA:
undetectable		 5vkqA-3r0sA:
11.10
5vkqB-3r0sA:
11.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_B_PCFB1805_0 4xj6 VC0179-LIKE
PROTEIN

Escherichia coli 		LEU A 373
LEU A 324
LYS A 323
ALA A 326
LEU A 329		 None
 1.19A 5vkqA-4xj6A:
undetectable
5vkqB-4xj6A:
undetectable		 5vkqA-4xj6A:
12.73
5vkqB-4xj6A:
12.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_C_PCFC1806_0 2ysk HYPOTHETICAL
PROTEIN TTHA1432

Thermus
thermophilus 		LEU A 27
LEU A 37
LYS A 34
ALA A 38
LEU A 39		 None
 1.44A 5vkqB-2yskA:
undetectable
5vkqC-2yskA:
undetectable		 5vkqB-2yskA:
6.69
5vkqC-2yskA:
6.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_C_PCFC1806_0 3ah6 DIVALENT-CATION
TOLERANCE PROTEIN
CUTA

Escherichia coli 		LEU A 111
LEU A 32
LYS A 35
ALA A 37
LEU A 66		 None
 1.46A 5vkqB-3ah6A:
undetectable
5vkqC-3ah6A:
undetectable		 5vkqB-3ah6A:
6.04
5vkqC-3ah6A:
6.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_C_PCFC1806_0 3r0s ACYL-[ACYL-CARRIER
-PROTEIN]--UDP-N-A
CETYLGLUCOSAMINE
O-ACYLTRANSFERASE

Campylobacter
jejuni 		LEU A 248
LEU A 224
LYS A 225
ALA A 228
LEU A 231		 None
 1.13A 5vkqB-3r0sA:
undetectable
5vkqC-3r0sA:
undetectable		 5vkqB-3r0sA:
11.10
5vkqC-3r0sA:
11.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_C_PCFC1806_0 4xj6 VC0179-LIKE
PROTEIN

Escherichia coli 		LEU A 373
LEU A 324
LYS A 323
ALA A 326
LEU A 329		 None
 1.21A 5vkqB-4xj6A:
undetectable
5vkqC-4xj6A:
undetectable		 5vkqB-4xj6A:
12.73
5vkqC-4xj6A:
12.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_D_PCFD1806_0 1nw1 CHOLINE KINASE
(49.2 KD)

Caenorhabditis
elegans 		LEU A 76
LEU A 52
LYS A 53
ALA A 56
LEU A 59		 None
 1.16A 5vkqC-1nw1A:
0.0
5vkqD-1nw1A:
2.1		 5vkqC-1nw1A:
13.40
5vkqD-1nw1A:
13.40
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_D_PCFD1806_0 2ysk HYPOTHETICAL
PROTEIN TTHA1432

Thermus
thermophilus 		LEU A 27
LEU A 37
LYS A 34
ALA A 38
LEU A 39		 None
 1.43A 5vkqC-2yskA:
undetectable
5vkqD-2yskA:
undetectable		 5vkqC-2yskA:
6.69
5vkqD-2yskA:
6.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_D_PCFD1806_0 3r0s ACYL-[ACYL-CARRIER
-PROTEIN]--UDP-N-A
CETYLGLUCOSAMINE
O-ACYLTRANSFERASE

Campylobacter
jejuni 		LEU A 248
LEU A 224
LYS A 225
ALA A 228
LEU A 231		 None
 1.14A 5vkqC-3r0sA:
undetectable
5vkqD-3r0sA:
undetectable		 5vkqC-3r0sA:
11.10
5vkqD-3r0sA:
11.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5VKQ_D_PCFD1806_0 4xj6 VC0179-LIKE
PROTEIN

Escherichia coli 		LEU A 373
LEU A 324
LYS A 323
ALA A 326
LEU A 329		 None
 1.19A 5vkqC-4xj6A:
undetectable
5vkqD-4xj6A:
undetectable		 5vkqC-4xj6A:
12.73
5vkqD-4xj6A:
12.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5X19_C_CHDC304_0 5cqf L-LYSINE
6-MONOOXYGENASE

Pseudomonas
syringae group
genomosp. 3 		ARG A 223
LEU A 200
PHE A 196
LEU A 193
PHE A 189		 None
 1.44A 5x19C-5cqfA:
undetectable
5x19J-5cqfA:
undetectable		 5x19C-5cqfA:
21.84
5x19J-5cqfA:
8.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5X1F_W_CHDW101_0 5uc2 DOMAIN OF UNKNOWN
FUNCTION DUF1849

Brucella abortus 		TYR A 235
ARG A 236
MET A 252
THR A 251
LEU A 250		 None
 1.39A 5x1fW-5uc2A:
undetectable		 5x1fW-5uc2A:
14.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5XDX_C_CHDC308_0 4fqn MALCAVERNIN

Homo sapiens 		ARG A 354
LEU A 351
PHE A 348
LEU A 369
PHE A 365		 None
 1.49A 5xdxC-4fqnA:
undetectable
5xdxJ-4fqnA:
undetectable		 5xdxC-4fqnA:
14.62
5xdxJ-4fqnA:
20.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ZRD_B_CUB606_0 1bt2 PROTEIN (CATECHOL
OXIDASE)

Ipomoea batatas 		HIS A 240
HIS A 244
PHE A 270
HIS A 273
HIS A 274		 C2O A 500 ( 3.2A)
C2O A 500 ( 3.2A)
C2O A 500 ( 4.8A)
None
C2O A 500 ( 3.2A)
 0.35A 5zrdB-1bt2A:
undetectable		 5zrdB-1bt2A:
23.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ZRD_B_CUB606_0 2qt3 N-ISOPROPYLAMMELID
E ISOPROPYL
AMIDOHYDROLASE

Pseudomonas sp.
ADP 		HIS A 60
HIS A 62
PHE A 158
HIS A 125
HIS A 217		 ZN A 501 (-3.3A)
ZN A 501 (-3.3A)
None
None
ZN A 501 (-3.5A)
 1.29A 5zrdB-2qt3A:
undetectable		 5zrdB-2qt3A:
22.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ZRD_B_CUB606_0 3g77 CYTOSINE DEAMINASE

Escherichia coli 		HIS A 61
HIS A 63
PHE A 154
HIS A 122
HIS A 214		 FE A 502 (-3.1A)
FE A 502 (-3.1A)
None
None
FE A 502 (-3.6A)
 1.17A 5zrdB-3g77A:
undetectable		 5zrdB-3g77A:
22.02
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ZRD_B_CUB606_0 4r85 CYTOSINE DEAMINASE

Klebsiella
pneumoniae 		HIS A 56
HIS A 58
PHE A 149
HIS A 117
HIS A 209		 FE2 A 502 (-3.4A)
FE2 A 502 ( 3.5A)
17E A 501 (-4.9A)
None
FE2 A 502 ( 3.4A)
 1.35A 5zrdB-4r85A:
undetectable		 5zrdB-4r85A:
24.60
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6BC9_A_ETSA302_2 6eki CARBONIC ANHYDRASE

Persephonella
marina 		HIS A 92
GLU A 123
HIS A 136
LEU A 146
VAL A 148		 None
ZN A 301 ( 4.7A)
ZN A 301 (-3.2A)
None
None
 0.28A 6bc9A-6ekiA:
undetectable		 6bc9A-6ekiA:
32.14
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6BC9_A_ETSA302_2 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 64
GLU A 106
HIS A 119
LEU A 141
VAL A 143		 None
V14 A 302 (-4.2A)
ZN A 301 ( 3.1A)
None
None
 0.36A 6bc9A-6fe1A:
undetectable		 6bc9A-6fe1A:
33.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6BQG_A_ERMA1201_2 4b0s DEAMIDASE-DEPUPYLA
SE DOP

Acidothermus
cellulolyticus 		VAL A 105
THR A 432
LEU A 258
VAL A 242
LEU A 265		 None
 1.36A 6bqgA-4b0sA:
undetectable		 6bqgA-4b0sA:
10.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6BQG_A_ERMA1201_2 5ntf AMINOPEPTIDASE

Trypanosoma cruzi 		VAL A 186
THR A 184
LEU A 64
VAL A 71
LEU A 56		 None
 1.33A 6bqgA-5ntfA:
undetectable		 6bqgA-5ntfA:
9.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6F3M_D_ADND502_2 1v95 NUCLEAR RECEPTOR
COACTIVATOR 5

Homo sapiens 		ILE A 67
GLN A 69
THR A 20
THR A 78
LEU A 49		 None
 1.49A 6f3mD-1v95A:
undetectable		 6f3mD-1v95A:
14.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6F3M_D_ADND502_2 4n6k TRAP DICARBOXYLATE
TRANSPORTER-DCTP
SUBUNIT

Desulfovibrio
salexigens 		ILE A 157
GLN A 159
THR A 229
THR A 235
LEU A 168		 None
 1.49A 6f3mD-4n6kA:
undetectable		 6f3mD-4n6kA:
21.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6HD6_A_STIA603_1 2p17 PIRIN-LIKE PROTEIN

Geobacillus
kaustophilus 		LEU A 184
TYR A 188
ILE A 60
MET A 169
GLY A 152		 None
 1.39A 6hd6A-2p17A:
undetectable		 6hd6A-2p17A:
16.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6JMJ_A_ASCA201_0 4c6o CAD PROTEIN

Homo sapiens 		GLY A1543
THR A1544
HIS A1577
SER A1539
SER A1538		 None
 1.08A 6jmjA-4c6oA:
undetectable		 6jmjA-4c6oA:
18.37
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6NMP_W_CHDW101_0 1jed SULFATE
ADENYLYLTRANSFERAS
E

Saccharomyces
cerevisiae 		ILE A 48
LEU A 49
ARG A 40
THR A 38
LEU A 37		 None
 0.94A 6nmpN-1jedA:
0.0
6nmpW-1jedA:
0.0		 6nmpN-1jedA:
21.17
6nmpW-1jedA:
8.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6NMP_W_CHDW101_0 1r6x ATP:SULFATE
ADENYLYLTRANSFERAS
E

Saccharomyces
cerevisiae 		ILE A 48
LEU A 49
ARG A 40
THR A 38
LEU A 37		 None
 0.96A 6nmpN-1r6xA:
0.0
6nmpW-1r6xA:
0.0		 6nmpN-1r6xA:
21.48
6nmpW-1r6xA:
11.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6NMP_W_CHDW101_0 2zwa LEUCINE CARBOXYL
METHYLTRANSFERASE
2

Saccharomyces
cerevisiae 		ILE A 554
LEU A 556
ARG A 608
THR A 637
LEU A 638		 None
 1.44A 6nmpN-2zwaA:
undetectable
6nmpW-2zwaA:
undetectable		 6nmpN-2zwaA:
20.73
6nmpW-2zwaA:
6.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6NMP_W_CHDW101_0 4k3z D-ERYTHRULOSE
4-PHOSPHATE
DEHYDROGENASE

Brucella
melitensis 		ILE A 290
LEU A 274
ARG A 31
THR A 303
LEU A 5		 None
 1.49A 6nmpN-4k3zA:
undetectable
6nmpW-4k3zA:
undetectable		 6nmpN-4k3zA:
20.96
6nmpW-4k3zA:
9.04