Potential binding sites containing six 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.
1DB1_A_VDXA428_2 6fob VITAMIN D3
RECEPTOR A

Danio rerio 		LEU A 255
ILE A 299
ARG A 302
TRP A 314
TYR A 323
VAL A 444		 None
DZW A 501 (-4.7A)
DZW A 501 (-3.8A)
DZW A 501 (-3.5A)
DZW A 501 (-3.6A)
None
 0.28A 1db1A-6fobA:
37.2		 1db1A-6fobA:
23.26
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.
1DMA_B_NCAB700_0 1efy POLY (ADP-RIBOSE)
POLYMERASE

Gallus gallus 		HIS A 862
GLY A 863
TYR A 896
ALA A 898
TYR A 907
GLU A 988		 BZC A 201 (-4.0A)
BZC A 201 (-3.9A)
BZC A 201 (-4.0A)
BZC A 201 ( 3.9A)
BZC A 201 (-3.6A)
BZC A 201 (-4.0A)
 0.44A 1dmaB-1efyA:
5.6		 1dmaB-1efyA:
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.
1DMA_B_NCAB700_0 3c49 POLY(ADP-RIBOSE)
POLYMERASE 3

Homo sapiens 		HIS A 384
GLY A 385
TYR A 414
ALA A 416
TYR A 425
GLU A 514		 KU8 A 601 (-4.0A)
KU8 A 601 (-3.5A)
KU8 A 601 (-4.1A)
KU8 A 601 ( 4.0A)
KU8 A 601 (-3.5A)
KU8 A 601 (-3.9A)
 0.53A 1dmaB-3c49A:
5.8		 1dmaB-3c49A:
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.
1DMA_B_NCAB700_0 3q9o EXOTOXIN A

Vibrio cholerae 		HIS A 460
GLY A 461
TYR A 493
ALA A 495
TYR A 504
GLU A 581		 NAD A 700 (-3.8A)
NAD A 700 (-3.7A)
NAD A 700 ( 3.7A)
NAD A 700 ( 3.9A)
NAD A 700 (-3.4A)
NAD A 700 (-3.2A)
 0.43A 1dmaB-3q9oA:
23.2		 1dmaB-3q9oA:
17.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DMA_B_NCAB700_0 4oa7 TANKYRASE-1

Homo sapiens 		HIS A1184
GLY A1185
TYR A1213
ALA A1215
TYR A1224
GLU A1291		 2XS A1402 (-4.2A)
None
2XS A1402 (-4.2A)
None
2XS A1402 ( 3.9A)
None
 0.67A 1dmaB-4oa7A:
5.3		 1dmaB-4oa7A:
20.18
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.
1DMA_B_NCAB700_0 4oqa POLY [ADP-RIBOSE]
POLYMERASE 1

Homo sapiens 		HIS C 862
GLY C 863
TYR C 896
ALA C 898
TYR C 907
GLU C 988		 2US C1101 (-3.7A)
2US C1101 (-3.3A)
2US C1101 (-4.2A)
2US C1101 (-3.5A)
2US C1101 (-3.5A)
2US C1101 (-3.2A)
 0.40A 1dmaB-4oqaC:
5.9		 1dmaB-4oqaC:
17.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DMA_B_NCAB700_0 4zzy POLY [ADP-RIBOSE]
POLYMERASE 2

Homo sapiens 		HIS A 428
GLY A 429
TYR A 462
ALA A 464
TYR A 473
GLU A 558		 D7N A1584 (-3.6A)
D7N A1584 (-3.8A)
D7N A1584 (-3.7A)
D7N A1584 (-3.2A)
D7N A1584 (-3.8A)
D7N A1584 (-3.9A)
 0.50A 1dmaB-4zzyA:
4.0		 1dmaB-4zzyA:
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.
1DMA_B_NCAB700_0 5dsy POLY [ADP-RIBOSE]
POLYMERASE 2

Homo sapiens 		HIS A 415
GLY A 416
TYR A 449
ALA A 451
TYR A 460
GLU A 545		 UHB A1001 (-3.7A)
UHB A1001 (-3.9A)
UHB A1001 (-3.8A)
UHB A1001 ( 4.1A)
UHB A1001 (-3.4A)
UHB A1001 (-3.5A)
 0.52A 1dmaB-5dsyA:
5.1		 1dmaB-5dsyA:
21.01
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.
1DMA_B_NCAB700_0 5xst POLY [ADP-RIBOSE]
POLYMERASE 1

Homo sapiens 		HIS A 201
GLY A 202
TYR A 235
ALA A 237
TYR A 246
GLU A 327		 8E6 A 401 (-3.5A)
8E6 A 401 (-3.9A)
8E6 A 401 (-4.1A)
8E6 A 401 (-3.5A)
8E6 A 401 (-3.4A)
8E6 A 401 (-3.9A)
 0.38A 1dmaB-5xstA:
6.1		 1dmaB-5xstA:
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.
1DMA_B_NCAB700_0 6bhv POLY [ADP-RIBOSE]
POLYMERASE 1

Homo sapiens 		HIS A 862
GLY A 863
TYR A 896
ALA A 898
TYR A 907
GLU A 988		 DQV A1101 (-3.6A)
DQV A1101 (-3.8A)
DQV A1101 (-3.5A)
DQV A1101 ( 4.1A)
DQV A1101 (-3.7A)
DQV A1101 (-3.3A)
 0.44A 1dmaB-6bhvA:
6.2		 1dmaB-6bhvA:
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.
1FWE_C_HAEC989_1 1o12 N-ACETYLGLUCOSAMIN
E-6-PHOSPHATE
DEACETYLASE

Thermotoga
maritima 		HIS A 49
HIS A 51
HIS A 127
HIS A 176
HIS A 197
ASP A 255		 None
None
FE A 401 ( 4.8A)
FE A 401 (-3.3A)
FE A 401 (-3.5A)
None
 1.04A 1fweC-1o12A:
19.1		 1fweC-1o12A:
21.89
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.
1FWE_C_HAEC989_1 3ovg AMIDOHYDROLASE

Mycoplasma
synoviae 		HIS A 24
HIS A 26
HIS A 100
HIS A 186
HIS A 214
ASP A 272		 ZN A 362 (-3.6A)
ZN A 362 (-3.5A)
KCX A 153 ( 4.1A)
ZN A 363 (-3.5A)
ZN A 363 (-3.5A)
ZN A 362 (-2.7A)
 0.93A 1fweC-3ovgA:
13.4		 1fweC-3ovgA:
20.80
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.
1RJD_A_SAMA801_1 2zwa LEUCINE CARBOXYL
METHYLTRANSFERASE
2

Saccharomyces
cerevisiae 		ARG A 88
ASP A 146
TYR A 147
ASP A 196
ASN A 198
GLU A 224		 SAH A 801 (-3.9A)
SAH A 801 (-2.9A)
SAH A 801 (-3.8A)
SAH A 801 (-4.1A)
SAH A 801 (-3.9A)
SAH A 801 (-3.0A)
 0.23A 1rjdA-2zwaA:
31.5		 1rjdA-2zwaA:
20.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1RJD_B_SAMB802_1 2zwa LEUCINE CARBOXYL
METHYLTRANSFERASE
2

Saccharomyces
cerevisiae 		ARG A 88
ASP A 146
TYR A 147
ASP A 196
ASN A 198
GLU A 224		 SAH A 801 (-3.9A)
SAH A 801 (-2.9A)
SAH A 801 (-3.8A)
SAH A 801 (-4.1A)
SAH A 801 (-3.9A)
SAH A 801 (-3.0A)
 0.24A 1rjdB-2zwaA:
31.4		 1rjdB-2zwaA:
20.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1RJD_C_SAMC803_1 2zwa LEUCINE CARBOXYL
METHYLTRANSFERASE
2

Saccharomyces
cerevisiae 		ARG A 88
ASP A 146
TYR A 147
ASP A 196
ASN A 198
GLU A 224		 SAH A 801 (-3.9A)
SAH A 801 (-2.9A)
SAH A 801 (-3.8A)
SAH A 801 (-4.1A)
SAH A 801 (-3.9A)
SAH A 801 (-3.0A)
 0.23A 1rjdC-2zwaA:
31.5		 1rjdC-2zwaA:
20.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1WRL_B_TFPB203_1 2ozk URIDYLATE-SPECIFIC
ENDORIBONUCLEASE

Severe acute
respiratory
syndrome-related
coronavirus 		PHE A 232
VAL A 236
LEU A 250
PHE A 221
MET A 209
SER A 207		 None
 1.35A 1wrlB-2ozkA:
undetectable		 1wrlB-2ozkA:
14.88
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.
1WRL_B_TFPB203_1 4s1t URIDYLATE-SPECIFIC
ENDORIBONUCLEASE

Human coronavirus
229E 		PHE A 233
VAL A 237
LEU A 251
PHE A 222
MET A 210
SER A 208		 None
 1.26A 1wrlB-4s1tA:
undetectable		 1wrlB-4s1tA:
14.45
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.
1YAJ_F_BEZF5023_0 1jkm BREFELDIN A
ESTERASE

Bacillus subtilis 		LEU A 132
GLY A 127
SER A 202
LEU A 268
ILE A 260
HIS A 338		 None
 1.35A 1yajF-1jkmA:
18.4		 1yajF-1jkmA:
22.63
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.
1YC2_A_NCAA506_0 2hjh NAD-DEPENDENT
HISTONE
DEACETYLASE SIR2

Saccharomyces
cerevisiae 		ALA A 263
SER A 266
PHE A 274
ASN A 345
ILE A 346
ASP A 347		 XYQ A1222 (-3.4A)
None
NCA A 900 ( 3.9A)
None
NCA A 900 (-4.6A)
None
 0.63A 1yc2A-2hjhA:
19.5		 1yc2A-2hjhA:
25.41
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.
2F7F_A_NIOA601_1 1yir NICOTINATE
PHOSPHORIBOSYLTRAN
SFERASE 2

Pseudomonas
aeruginosa 		PHE A 178
ARG A 181
SER A 208
GLY A 222
THR A 223
ARG A 287		 None
SO4 A2001 (-3.5A)
None
None
None
SO4 A2001 (-3.1A)
 0.61A 2f7fA-1yirA:
10.2		 2f7fA-1yirA:
24.66
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.
2F7F_A_NIOA601_1 1ytk NICOTINATE
PHOSPHORIBOSYLTRAN
SFERASE FROM
THERMOPLASMA
ACIDOPHILUM

Thermoplasma
acidophilum 		PHE A 138
ARG A 141
SER A 164
GLY A 178
THR A 179
ARG A 235		 NCN A 401 (-3.4A)
NCN A 401 (-3.5A)
NCN A 401 (-3.6A)
NCN A 401 (-3.1A)
NCN A 401 (-3.1A)
NCN A 401 (-3.1A)
 0.63A 2f7fA-1ytkA:
33.9		 2f7fA-1ytkA:
26.55
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.
2F7F_A_NIOA601_1 2i14 NICOTINATE-NUCLEOT
IDE
PYROPHOSPHORYLASE

Pyrococcus
furiosus 		PHE A 134
ARG A 137
SER A 160
GLY A 174
THR A 175
ARG A 233		 PCP A 392 (-4.2A)
PCP A 392 (-2.8A)
None
None
None
PCP A 392 (-4.0A)
 0.83A 2f7fA-2i14A:
36.0		 2f7fA-2i14A:
26.82
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.
2OTV_A_NCAA1301_0 1q3x MANNAN-BINDING
LECTIN SERINE
PROTEASE 2

Homo sapiens 		ASP A 627
SER A 628
SER A 633
VAL A 653
GLY A 656
GLY A 667		 NA A 800 ( 4.6A)
GOL A 701 (-3.4A)
GOL A 701 (-3.0A)
GOL A 701 (-4.9A)
GOL A 701 ( 4.1A)
GOL A 701 ( 4.0A)
 0.39A 2otvA-1q3xA:
34.1		 2otvA-1q3xA:
29.57
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.
3C0Z_C_SHHC301_1 3max HISTONE
DEACETYLASE 2

Homo sapiens 		ASP A 104
HIS A 145
HIS A 146
ASP A 181
HIS A 183
ASP A 269		 None
LLX A 400 (-4.0A)
LLX A 400 (-3.8A)
ZN A 379 (-2.3A)
ZN A 379 (-3.2A)
ZN A 379 ( 2.5A)
 0.40A 3c0zC-3maxA:
42.3		 3c0zC-3maxA:
25.35
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.
3C0Z_C_SHHC301_1 4a69 HISTONE
DEACETYLASE 3,

Homo sapiens 		ASP A 93
HIS A 134
HIS A 135
ASP A 170
HIS A 172
ASP A 259		 None
ACT A 501 (-4.0A)
ACT A 501 (-3.7A)
ZN A 500 (-2.2A)
ZN A 500 (-3.1A)
ZN A 500 ( 2.4A)
 0.27A 3c0zC-4a69A:
41.4		 3c0zC-4a69A:
24.45
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.
3C0Z_C_SHHC301_1 5ji5 BUPHA.10154.A.B1

Paraburkholderia
phymatum 		ASP A 83
HIS A 125
HIS A 126
ASP A 163
HIS A 165
ASP A 244		 EDO A 403 ( 4.6A)
None
EDO A 403 (-4.2A)
ZN A 401 ( 2.2A)
ZN A 401 (-3.1A)
ZN A 401 (-2.5A)
 0.61A 3c0zC-5ji5A:
44.6		 3c0zC-5ji5A:
29.54
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.
3C0Z_C_SHHC301_1 5td7 ZGC:55652

Danio rerio 		ASP A 94
HIS A 136
HIS A 137
ASP A 174
HIS A 176
ASP A 267		 FKS A 711 (-3.5A)
FKS A 711 (-4.0A)
FKS A 711 (-3.5A)
ZN A 701 (-1.9A)
ZN A 701 (-3.3A)
ZN A 701 ( 2.6A)
 0.70A 3c0zC-5td7A:
53.8		 3c0zC-5td7A:
23.81
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.
3C0Z_C_SHHC301_1 5vi6 HISTONE
DEACETYLASE 8

Homo sapiens 		ASP A 101
HIS A 142
HIS A 143
ASP A 178
HIS A 180
ASP A 267		 None
None
EDO A 410 (-4.4A)
ZN A 401 ( 2.3A)
ZN A 401 ( 3.1A)
ZN A 401 (-2.4A)
 0.36A 3c0zC-5vi6A:
39.9		 3c0zC-5vi6A:
25.73
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.
3GAL_A_1GNA998_1 1hlc HUMAN LECTIN

Homo sapiens 		HIS A 45
ASN A 47
ARG A 49
ASN A 58
TRP A 65
GLU A 68		 GAL A 998 (-3.8A)
GAL A 998 (-4.1A)
BGC A 999 ( 2.7A)
GAL A 998 (-3.6A)
GAL A 998 (-3.7A)
BGC A 999 ( 2.8A)
 0.44A 3galA-1hlcA:
20.0		 3galA-1hlcA:
28.57
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.
3GAL_A_1GNA998_1 2wsu PUTATIVE FIBER
PROTEIN

Porcine
mastadenovirus B 		HIS A 435
ASN A 437
ARG A 439
ASN A 451
TRP A 459
GLU A 462		 None
 0.59A 3galA-2wsuA:
19.7		 3galA-2wsuA:
19.19
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.
3GAL_A_1GNA998_1 3wuc GALECTIN

Xenopus laevis 		HIS A 47
ASN A 49
ARG A 51
ASN A 64
TRP A 71
GLU A 74		 GAL A 202 ( 3.9A)
GAL A 202 (-4.0A)
GLC A 201 (-2.7A)
GAL A 202 (-3.9A)
GAL A 202 ( 3.7A)
GLC A 201 (-2.8A)
 0.25A 3galA-3wucA:
18.7		 3galA-3wucA:
25.33
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.
3GAL_A_1GNA998_1 3wv6 GALECTIN-9

Homo sapiens 		HIS A 61
ASN A 63
ARG A 65
ASN A 75
TRP A 82
GLU A 85		 GAL A 402 (-3.9A)
GAL A 402 (-3.9A)
BGC A 403 (-2.7A)
GAL A 402 (-4.0A)
GAL A 402 (-3.7A)
BGC A 403 (-2.9A)
 0.20A 3galA-3wv6A:
22.8		 3galA-3wv6A:
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.
3GAL_A_1GNA998_1 3wv6 GALECTIN-9

Homo sapiens 		HIS A 235
ASN A 237
ARG A 239
ASN A 248
TRP A 255
GLU A 258		 GAL A 404 (-4.0A)
GAL A 404 (-4.1A)
GLC A 405 (-2.7A)
GAL A 404 (-3.7A)
GAL A 404 ( 3.7A)
GLC A 405 ( 2.8A)
 0.20A 3galA-3wv6A:
22.8		 3galA-3wv6A:
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.
3GAL_A_1GNA998_1 4fqz GALECTIN-8

Homo sapiens 		HIS A 65
ASN A 67
ARG A 69
ASN A 79
TRP A 86
GLU A 89		 GAL A 401 (-4.0A)
GAL A 401 (-4.2A)
BGC A 402 ( 2.5A)
GAL A 401 (-3.8A)
GAL A 401 (-3.5A)
BGC A 402 ( 3.3A)
 0.41A 3galA-4fqzA:
22.6		 3galA-4fqzA:
20.83
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.
3GAL_A_1GNA998_1 4fqz GALECTIN-8

Homo sapiens 		HIS A 229
ASN A 231
ARG A 233
ASN A 242
TRP A 249
GLU A 252		 None
 0.38A 3galA-4fqzA:
22.6		 3galA-4fqzA:
20.83
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.
3GAL_A_1GNA998_1 4hl0 GALECTIN

Toxascaris
leonina 		HIS A 192
ASN A 194
ARG A 196
ASN A 205
TRP A 212
GLU A 215		 None
 0.27A 3galA-4hl0A:
22.6		 3galA-4hl0A:
19.22
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.
3GAL_A_1GNA998_1 5gzg GALECTIN-8

Homo sapiens 		HIS A 65
ASN A 67
ARG A 69
ASN A 79
TRP A 86
GLU A 89		 LAT A 201 (-3.9A)
LAT A 201 (-4.2A)
LAT A 201 (-2.3A)
LAT A 201 (-3.6A)
LAT A 201 (-3.7A)
LAT A 201 (-3.0A)
 0.29A 3galA-5gzgA:
23.2		 3galA-5gzgA:
29.32
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.
3GAL_A_1GNA998_1 5nfb GALECTIN-3

Homo sapiens 		HIS A 158
ASN A 160
ARG A 162
ASN A 174
TRP A 181
GLU A 184		 8VT A 301 (-3.9A)
8VT A 301 (-4.0A)
8VT A 301 (-2.7A)
8VT A 301 (-3.8A)
8VT A 301 ( 3.7A)
8VT A 301 (-2.7A)
 0.21A 3galA-5nfbA:
22.9		 3galA-5nfbA:
29.55
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.
3GAL_A_1GNA998_1 6fof GALECTIN-3,GALECTI
N-3

Homo sapiens 		HIS C 158
ASN C 160
ARG C 162
ASN C 174
TRP C 181
GLU C 184		 LAT C 301 (-3.8A)
LAT C 301 (-4.1A)
LAT C 301 (-2.7A)
LAT C 301 (-3.8A)
LAT C 301 (-3.8A)
LAT C 301 ( 2.8A)
 0.26A 3galA-6fofC:
22.3		 3galA-6fofC:
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.
3GAL_B_1GNB999_1 1hlc HUMAN LECTIN

Homo sapiens 		HIS A 45
ASN A 47
ARG A 49
ASN A 58
TRP A 65
GLU A 68		 GAL A 998 (-3.8A)
GAL A 998 (-4.1A)
BGC A 999 ( 2.7A)
GAL A 998 (-3.6A)
GAL A 998 (-3.7A)
BGC A 999 ( 2.8A)
 0.39A 3galB-1hlcA:
19.4		 3galB-1hlcA:
28.57
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.
3GAL_B_1GNB999_1 2wsu PUTATIVE FIBER
PROTEIN

Porcine
mastadenovirus B 		HIS A 435
ASN A 437
ARG A 439
ASN A 451
TRP A 459
GLU A 462		 None
 0.59A 3galB-2wsuA:
19.6		 3galB-2wsuA:
19.19
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.
3GAL_B_1GNB999_1 3wuc GALECTIN

Xenopus laevis 		HIS A 47
ASN A 49
ARG A 51
ASN A 64
TRP A 71
GLU A 74		 GAL A 202 ( 3.9A)
GAL A 202 (-4.0A)
GLC A 201 (-2.7A)
GAL A 202 (-3.9A)
GAL A 202 ( 3.7A)
GLC A 201 (-2.8A)
 0.25A 3galB-3wucA:
18.3		 3galB-3wucA:
25.33
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.
3GAL_B_1GNB999_1 3wv6 GALECTIN-9

Homo sapiens 		HIS A 61
ASN A 63
ARG A 65
ASN A 75
TRP A 82
GLU A 85		 GAL A 402 (-3.9A)
GAL A 402 (-3.9A)
BGC A 403 (-2.7A)
GAL A 402 (-4.0A)
GAL A 402 (-3.7A)
BGC A 403 (-2.9A)
 0.38A 3galB-3wv6A:
22.7		 3galB-3wv6A:
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.
3GAL_B_1GNB999_1 3wv6 GALECTIN-9

Homo sapiens 		HIS A 235
ASN A 237
ARG A 239
ASN A 248
TRP A 255
GLU A 258		 GAL A 404 (-4.0A)
GAL A 404 (-4.1A)
GLC A 405 (-2.7A)
GAL A 404 (-3.7A)
GAL A 404 ( 3.7A)
GLC A 405 ( 2.8A)
 0.36A 3galB-3wv6A:
22.7		 3galB-3wv6A:
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.
3GAL_B_1GNB999_1 4fqz GALECTIN-8

Homo sapiens 		HIS A 65
ASN A 67
ARG A 69
ASN A 79
TRP A 86
GLU A 89		 GAL A 401 (-4.0A)
GAL A 401 (-4.2A)
BGC A 402 ( 2.5A)
GAL A 401 (-3.8A)
GAL A 401 (-3.5A)
BGC A 402 ( 3.3A)
 0.39A 3galB-4fqzA:
22.3		 3galB-4fqzA:
20.83
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.
3GAL_B_1GNB999_1 4fqz GALECTIN-8

Homo sapiens 		HIS A 229
ASN A 231
ARG A 233
ASN A 242
TRP A 249
GLU A 252		 None
 0.44A 3galB-4fqzA:
22.3		 3galB-4fqzA:
20.83
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.
3GAL_B_1GNB999_1 4hl0 GALECTIN

Toxascaris
leonina 		HIS A 192
ASN A 194
ARG A 196
ASN A 205
TRP A 212
GLU A 215		 None
 0.32A 3galB-4hl0A:
22.4		 3galB-4hl0A:
19.22
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.
3GAL_B_1GNB999_1 5gzg GALECTIN-8

Homo sapiens 		HIS A 65
ASN A 67
ARG A 69
ASN A 79
TRP A 86
GLU A 89		 LAT A 201 (-3.9A)
LAT A 201 (-4.2A)
LAT A 201 (-2.3A)
LAT A 201 (-3.6A)
LAT A 201 (-3.7A)
LAT A 201 (-3.0A)
 0.37A 3galB-5gzgA:
22.9		 3galB-5gzgA:
29.32
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.
3GAL_B_1GNB999_1 5nfb GALECTIN-3

Homo sapiens 		HIS A 158
ASN A 160
ARG A 162
ASN A 174
TRP A 181
GLU A 184		 8VT A 301 (-3.9A)
8VT A 301 (-4.0A)
8VT A 301 (-2.7A)
8VT A 301 (-3.8A)
8VT A 301 ( 3.7A)
8VT A 301 (-2.7A)
 0.29A 3galB-5nfbA:
23.1		 3galB-5nfbA:
29.55
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.
3GAL_B_1GNB999_1 6fof GALECTIN-3,GALECTI
N-3

Homo sapiens 		HIS C 158
ASN C 160
ARG C 162
ASN C 174
TRP C 181
GLU C 184		 LAT C 301 (-3.8A)
LAT C 301 (-4.1A)
LAT C 301 (-2.7A)
LAT C 301 (-3.8A)
LAT C 301 (-3.8A)
LAT C 301 ( 2.8A)
 0.42A 3galB-6fofC:
22.3		 3galB-6fofC:
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.
3RXF_A_4APA9_1 1afq BOVINE
GAMMA-CHYMOTRYPSIN

Bos taurus 		SER C 190
SER C 195
VAL C 213
TRP C 215
GLY C 216
GLY C 226		 None
0FG C 301 ( 3.0A)
None
None
0FG C 301 (-3.4A)
0FG C 301 ( 4.4A)
 0.61A 3rxfA-1afqC:
9.4		 3rxfA-1afqC:
22.94
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.
3RXF_A_4APA9_1 1q3x MANNAN-BINDING
LECTIN SERINE
PROTEASE 2

Homo sapiens 		SER A 628
SER A 633
VAL A 653
TRP A 655
GLY A 656
GLY A 667		 GOL A 701 (-3.4A)
GOL A 701 (-3.0A)
GOL A 701 (-4.9A)
None
GOL A 701 ( 4.1A)
GOL A 701 ( 4.0A)
 0.35A 3rxfA-1q3xA:
13.6		 3rxfA-1q3xA:
29.57
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.
4AE1_A_NCAA1536_0 1ikp EXOTOXIN A

Pseudomonas
aeruginosa 		HIS A 440
GLY A 441
TYR A 470
ALA A 478
TYR A 481
GLU A 553		 None
 0.48A 4ae1A-1ikpA:
9.1		 4ae1A-1ikpA:
22.76
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.
4AE1_A_NCAA1536_0 3b78 EXOTOXIN A

Pseudomonas
aeruginosa 		HIS B 440
GLY B 441
TYR B 470
ALA B 478
TYR B 481
GLU B 553		 NAD B 700 (-3.9A)
NAD B 700 (-3.9A)
NAD B 700 (-3.9A)
NAD B 700 (-3.6A)
NAD B 700 (-3.4A)
NAD B 700 (-3.5A)
 0.49A 4ae1A-3b78B:
9.4		 4ae1A-3b78B:
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_A_NCAA1536_0 3ki6 CHOLIX TOXIN

Vibrio cholerae 		HIS A 460
GLY A 461
TYR A 493
ALA A 501
TYR A 504
GLU A 581		 G9L A 1 (-3.9A)
G9L A 1 (-3.7A)
G9L A 1 (-4.5A)
G9L A 1 (-3.4A)
G9L A 1 (-3.5A)
G9L A 1 (-4.6A)
 0.55A 4ae1A-3ki6A:
8.8		 4ae1A-3ki6A:
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_A_NCAA1536_0 3q9o EXOTOXIN A

Vibrio cholerae 		HIS A 460
GLY A 461
TYR A 493
ALA A 501
TYR A 504
GLU A 581		 NAD A 700 (-3.8A)
NAD A 700 (-3.7A)
NAD A 700 ( 3.7A)
NAD A 700 (-3.5A)
NAD A 700 (-3.4A)
NAD A 700 (-3.2A)
 0.55A 4ae1A-3q9oA:
9.7		 4ae1A-3q9oA:
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_A_NCAA1536_0 4ae0 DIPHTHERIA TOXIN

Corynebacterium
diphtheriae 		HIS A 21
GLY A 22
TYR A 54
ALA A 62
TYR A 65
GLU A 148		 None
 0.41A 4ae1A-4ae0A:
48.6		 4ae1A-4ae0A:
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.
4F3T_A_IPHA902_0 5wea PROTEIN
ARGONAUTE-2

Homo sapiens 		LEU A 650
TYR A 654
LYS A 660
LEU A 694
GLU A 695
TYR A 698		 IPH A 901 (-4.7A)
None
None
IPH A 901 (-3.9A)
IPH A 901 (-3.6A)
IPH A 901 ( 4.9A)
 0.83A 4f3tA-5weaA:
59.2		 4f3tA-5weaA:
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.
4O0W_A_ADNA501_1 4z7g SERINE/THREONINE-P
ROTEIN
KINASE/ENDORIBONUC
LEASE IRE1

Homo sapiens 		LEU A 577
GLY A 578
VAL A 586
ALA A 597
THR A 648
LEU A 695		 None
 0.45A 4o0wA-4z7gA:
21.3		 4o0wA-4z7gA:
23.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4UBP_C_HAEC800_1 1o12 N-ACETYLGLUCOSAMIN
E-6-PHOSPHATE
DEACETYLASE

Thermotoga
maritima 		HIS A 49
HIS A 51
HIS A 127
HIS A 176
HIS A 197
ASP A 255		 None
None
FE A 401 ( 4.8A)
FE A 401 (-3.3A)
FE A 401 (-3.5A)
None
 1.03A 4ubpC-1o12A:
18.7		 4ubpC-1o12A:
21.51
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.
4UBP_C_HAEC800_1 3guw UNCHARACTERIZED
PROTEIN AF_1765

Archaeoglobus
fulgidus 		HIS A 6
HIS A 8
HIS A 73
HIS A 129
HIS A 160
ASP A 207		 ZN A 301 (-3.0A)
ZN A 301 (-3.5A)
None
ZN A 302 (-3.2A)
ZN A 302 (-3.7A)
ZN A 301 (-2.9A)
 1.00A 4ubpC-3guwA:
14.2		 4ubpC-3guwA:
17.31
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.
4UBP_C_HAEC800_1 3mkv PUTATIVE
AMIDOHYDROLASE

unidentified 		HIS A 63
HIS A 65
HIS A 140
HIS A 232
HIS A 252
ASP A 324		 ZN A 425 (-3.2A)
ZN A 425 (-3.3A)
SO4 A 427 (-4.0A)
ZN A 426 ( 3.5A)
ZN A 426 (-3.6A)
ZN A 425 (-2.6A)
 1.29A 4ubpC-3mkvA:
17.7		 4ubpC-3mkvA:
22.91
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.
4UBP_C_HAEC800_1 3ovg AMIDOHYDROLASE

Mycoplasma
synoviae 		HIS A 24
HIS A 26
HIS A 100
HIS A 186
HIS A 214
ASP A 272		 ZN A 362 (-3.6A)
ZN A 362 (-3.5A)
KCX A 153 ( 4.1A)
ZN A 363 (-3.5A)
ZN A 363 (-3.5A)
ZN A 362 (-2.7A)
 0.85A 4ubpC-3ovgA:
2.9		 4ubpC-3ovgA:
21.99
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.
4W5Q_A_IPHA902_0 5wea PROTEIN
ARGONAUTE-2

Homo sapiens 		ARG A 688
CYH A 691
ILE A 692
GLN A 699
ILE A 702
ASP A 771		 None
 0.63A 4w5qA-5weaA:
53.2		 4w5qA-5weaA:
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.
4W5T_A_IPHA902_0 5wea PROTEIN
ARGONAUTE-2

Homo sapiens 		ARG A 688
CYH A 691
ILE A 692
GLN A 699
ILE A 702
ASP A 771		 None
 0.71A 4w5tA-5weaA:
48.7		 4w5tA-5weaA:
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.
4Z4C_A_IPHA903_0 5wea PROTEIN
ARGONAUTE-2

Homo sapiens 		ARG A 688
CYH A 691
ILE A 692
GLN A 699
ILE A 702
ASP A 771		 None
 0.74A 4z4cA-5weaA:
58.5		 4z4cA-5weaA:
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.
4Z4D_A_IPHA902_0 5wea PROTEIN
ARGONAUTE-2

Homo sapiens 		ARG A 688
CYH A 691
ILE A 692
GLN A 699
ILE A 702
ASP A 771		 None
 0.68A 4z4dA-5weaA:
58.8		 4z4dA-5weaA:
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.
5CAD_A_ACTA402_0 5vf5 SM80.1 VICILIN

Solanum melongena 		PHE A 227
ALA A 246
TYR A 259
ASN A 261
ARG A 266
LYS A 351		 ACT A 502 (-4.7A)
ACT A 502 ( 3.9A)
ACT A 502 (-4.5A)
ACT A 502 (-3.3A)
ACT A 502 (-3.9A)
ACT A 502 (-2.7A)
 0.01A 5cadA-5vf5A:
58.4		 5cadA-5vf5A:
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.
5K4P_A_SORA611_0 5xnu PUTATIVE INTEGRAL
MEMBRANE PROTEIN

Escherichia coli 		GLY A 280
THR A 281
SER A 282
TYR A 285
GLY A 477
ASN A 480		 None
 0.37A 5k4pA-5xnuA:
56.7		 5k4pA-5xnuA:
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.
5MEJ_A_CUA502_0 2fqd BLUE COPPER
OXIDASE CUEO

Escherichia coli 		HIS A 101
HIS A 103
TRP A 139
HIS A 141
HIS A 446
HIS A 501		 C2O A 602 (-3.9A)
C2O A 602 (-3.0A)
C2O A 602 ( 4.6A)
C2O A 602 (-3.2A)
C2O A 602 (-4.0A)
C2O A 602 (-3.4A)
 0.28A 5mejA-2fqdA:
32.8		 5mejA-2fqdA:
25.45
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.
5MEJ_A_CUA502_0 3abg BILIRUBIN OXIDASE

Albifimbria
verrucaria 		HIS A 94
HIS A 96
TRP A 132
HIS A 134
HIS A 401
HIS A 458		 CU A 703 (-3.0A)
CU A 702 ( 3.2A)
CU A 702 (-4.3A)
CU A 702 (-3.1A)
CU A 703 (-3.4A)
CU A 702 (-3.5A)
 0.35A 5mejA-3abgA:
31.0		 5mejA-3abgA:
26.69
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.
5MEJ_A_CUA502_0 3gyr PHENOXAZINONE
SYNTHASE

Streptomyces
antibioticus 		HIS A 161
HIS A 163
TRP A 199
HIS A 201
HIS A 527
HIS A 604		 CU A1004 ( 3.2A)
C2O A1002 (-3.3A)
None
C2O A1002 (-3.7A)
CU A1004 ( 3.2A)
C2O A1002 (-3.9A)
 0.34A 5mejA-3gyrA:
26.0		 5mejA-3gyrA:
23.22
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_CUA502_0 3zx1 OXIDOREDUCTASE,
PUTATIVE

Campylobacter
jejuni 		HIS A 139
HIS A 141
TRP A 178
HIS A 180
HIS A 442
HIS A 496		 CU A 604 ( 3.0A)
CU A 602 (-3.0A)
CU A 602 ( 4.9A)
CU A 602 ( 3.1A)
CU A 604 ( 3.0A)
CU A 602 ( 3.3A)
 0.29A 5mejA-3zx1A:
9.4		 5mejA-3zx1A:
23.36
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.
5MEJ_A_CUA502_0 4ako SPORE COAT PROTEIN
A

Bacillus subtilis 		HIS A 105
HIS A 107
TRP A 151
HIS A 153
HIS A 422
HIS A 493		 CU A 604 ( 3.1A)
CU A 602 (-3.1A)
CU A 602 ( 4.5A)
CU A 602 ( 3.2A)
CU A 604 ( 3.1A)
CU A 602 ( 3.2A)
 0.20A 5mejA-4akoA:
31.9		 5mejA-4akoA:
24.35
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.
5MEJ_A_CUA502_0 5g3f THERMUS
THERMOPHILUS
MULTICOPPER
OXIDASE

Thermus
thermophilus 		HIS A 95
HIS A 97
TRP A 133
HIS A 135
HIS A 396
HIS A 446		 CU A1463 (-4.1A)
CU A1465 (-3.1A)
CU A1465 (-4.1A)
CU A1465 (-3.2A)
CU A1463 ( 4.8A)
CU A1465 (-3.3A)
 0.30A 5mejA-5g3fA:
35.4		 5mejA-5g3fA:
26.55
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.
5MEJ_A_CUA502_0 6evg MULTI-COPPER
OXIDASE CUEO

Ochrobactrum 		HIS A 91
HIS A 93
TRP A 129
HIS A 131
HIS A 437
HIS A 491		 EDO A 602 ( 4.5A)
None
None
None
None
None
 0.46A 5mejA-6evgA:
33.7		 5mejA-6evgA:
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.
5MEW_A_CUA502_0 2fqd BLUE COPPER
OXIDASE CUEO

Escherichia coli 		HIS A 101
HIS A 103
TRP A 139
HIS A 141
HIS A 446
HIS A 501		 C2O A 602 (-3.9A)
C2O A 602 (-3.0A)
C2O A 602 ( 4.6A)
C2O A 602 (-3.2A)
C2O A 602 (-4.0A)
C2O A 602 (-3.4A)
 0.28A 5mewA-2fqdA:
32.8		 5mewA-2fqdA:
25.45
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.
5MEW_A_CUA502_0 3abg BILIRUBIN OXIDASE

Albifimbria
verrucaria 		HIS A 94
HIS A 96
TRP A 132
HIS A 134
HIS A 401
HIS A 458		 CU A 703 (-3.0A)
CU A 702 ( 3.2A)
CU A 702 (-4.3A)
CU A 702 (-3.1A)
CU A 703 (-3.4A)
CU A 702 (-3.5A)
 0.34A 5mewA-3abgA:
31.0		 5mewA-3abgA:
26.15
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.
5MEW_A_CUA502_0 3gyr PHENOXAZINONE
SYNTHASE

Streptomyces
antibioticus 		HIS A 161
HIS A 163
TRP A 199
HIS A 201
HIS A 527
HIS A 604		 CU A1004 ( 3.2A)
C2O A1002 (-3.3A)
None
C2O A1002 (-3.7A)
CU A1004 ( 3.2A)
C2O A1002 (-3.9A)
 0.34A 5mewA-3gyrA:
26.1		 5mewA-3gyrA:
23.38
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.
5MEW_A_CUA502_0 3zx1 OXIDOREDUCTASE,
PUTATIVE

Campylobacter
jejuni 		HIS A 139
HIS A 141
TRP A 178
HIS A 180
HIS A 442
HIS A 496		 CU A 604 ( 3.0A)
CU A 602 (-3.0A)
CU A 602 ( 4.9A)
CU A 602 ( 3.1A)
CU A 604 ( 3.0A)
CU A 602 ( 3.3A)
 0.29A 5mewA-3zx1A:
9.5		 5mewA-3zx1A:
23.36
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.
5MEW_A_CUA502_0 4ako SPORE COAT PROTEIN
A

Bacillus subtilis 		HIS A 105
HIS A 107
TRP A 151
HIS A 153
HIS A 422
HIS A 493		 CU A 604 ( 3.1A)
CU A 602 (-3.1A)
CU A 602 ( 4.5A)
CU A 602 ( 3.2A)
CU A 604 ( 3.1A)
CU A 602 ( 3.2A)
 0.19A 5mewA-4akoA:
31.8		 5mewA-4akoA:
24.35
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.
5MEW_A_CUA502_0 5g3f THERMUS
THERMOPHILUS
MULTICOPPER
OXIDASE

Thermus
thermophilus 		HIS A 95
HIS A 97
TRP A 133
HIS A 135
HIS A 396
HIS A 446		 CU A1463 (-4.1A)
CU A1465 (-3.1A)
CU A1465 (-4.1A)
CU A1465 (-3.2A)
CU A1463 ( 4.8A)
CU A1465 (-3.3A)
 0.29A 5mewA-5g3fA:
35.3		 5mewA-5g3fA:
26.55
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.
5MEW_A_CUA502_0 6evg MULTI-COPPER
OXIDASE CUEO

Ochrobactrum 		HIS A 91
HIS A 93
TRP A 129
HIS A 131
HIS A 437
HIS A 491		 EDO A 602 ( 4.5A)
None
None
None
None
None
 0.46A 5mewA-6evgA:
33.7		 5mewA-6evgA:
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.
5MHU_A_CUA502_0 2fqd BLUE COPPER
OXIDASE CUEO

Escherichia coli 		HIS A 101
HIS A 103
TRP A 139
HIS A 141
HIS A 446
HIS A 501		 C2O A 602 (-3.9A)
C2O A 602 (-3.0A)
C2O A 602 ( 4.6A)
C2O A 602 (-3.2A)
C2O A 602 (-4.0A)
C2O A 602 (-3.4A)
 0.28A 5mhuA-2fqdA:
32.8		 5mhuA-2fqdA:
25.45
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.
5MHU_A_CUA502_0 3abg BILIRUBIN OXIDASE

Albifimbria
verrucaria 		HIS A 94
HIS A 96
TRP A 132
HIS A 134
HIS A 401
HIS A 458		 CU A 703 (-3.0A)
CU A 702 ( 3.2A)
CU A 702 (-4.3A)
CU A 702 (-3.1A)
CU A 703 (-3.4A)
CU A 702 (-3.5A)
 0.33A 5mhuA-3abgA:
31.0		 5mhuA-3abgA:
26.69
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.
5MHU_A_CUA502_0 3gyr PHENOXAZINONE
SYNTHASE

Streptomyces
antibioticus 		HIS A 161
HIS A 163
TRP A 199
HIS A 201
HIS A 527
HIS A 604		 CU A1004 ( 3.2A)
C2O A1002 (-3.3A)
None
C2O A1002 (-3.7A)
CU A1004 ( 3.2A)
C2O A1002 (-3.9A)
 0.34A 5mhuA-3gyrA:
26.0		 5mhuA-3gyrA:
23.22
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_CUA502_0 3zx1 OXIDOREDUCTASE,
PUTATIVE

Campylobacter
jejuni 		HIS A 139
HIS A 141
TRP A 178
HIS A 180
HIS A 442
HIS A 496		 CU A 604 ( 3.0A)
CU A 602 (-3.0A)
CU A 602 ( 4.9A)
CU A 602 ( 3.1A)
CU A 604 ( 3.0A)
CU A 602 ( 3.3A)
 0.30A 5mhuA-3zx1A:
9.7		 5mhuA-3zx1A:
23.36
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.
5MHU_A_CUA502_0 4ako SPORE COAT PROTEIN
A

Bacillus subtilis 		HIS A 105
HIS A 107
TRP A 151
HIS A 153
HIS A 422
HIS A 493		 CU A 604 ( 3.1A)
CU A 602 (-3.1A)
CU A 602 ( 4.5A)
CU A 602 ( 3.2A)
CU A 604 ( 3.1A)
CU A 602 ( 3.2A)
 0.20A 5mhuA-4akoA:
31.8		 5mhuA-4akoA:
24.35
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.
5MHU_A_CUA502_0 5g3f THERMUS
THERMOPHILUS
MULTICOPPER
OXIDASE

Thermus
thermophilus 		HIS A 95
HIS A 97
TRP A 133
HIS A 135
HIS A 396
HIS A 446		 CU A1463 (-4.1A)
CU A1465 (-3.1A)
CU A1465 (-4.1A)
CU A1465 (-3.2A)
CU A1463 ( 4.8A)
CU A1465 (-3.3A)
 0.29A 5mhuA-5g3fA:
35.4		 5mhuA-5g3fA:
26.55
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.
5MHU_A_CUA502_0 6evg MULTI-COPPER
OXIDASE CUEO

Ochrobactrum 		HIS A 91
HIS A 93
TRP A 129
HIS A 131
HIS A 437
HIS A 491		 EDO A 602 ( 4.5A)
None
None
None
None
None
 0.46A 5mhuA-6evgA:
33.7		 5mhuA-6evgA:
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.
5MHV_A_CUA502_0 2fqd BLUE COPPER
OXIDASE CUEO

Escherichia coli 		HIS A 101
HIS A 103
TRP A 139
HIS A 141
HIS A 446
HIS A 501		 C2O A 602 (-3.9A)
C2O A 602 (-3.0A)
C2O A 602 ( 4.6A)
C2O A 602 (-3.2A)
C2O A 602 (-4.0A)
C2O A 602 (-3.4A)
 0.29A 5mhvA-2fqdA:
32.8		 5mhvA-2fqdA:
25.45
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.
5MHV_A_CUA502_0 3abg BILIRUBIN OXIDASE

Albifimbria
verrucaria 		HIS A 94
HIS A 96
TRP A 132
HIS A 134
HIS A 401
HIS A 458		 CU A 703 (-3.0A)
CU A 702 ( 3.2A)
CU A 702 (-4.3A)
CU A 702 (-3.1A)
CU A 703 (-3.4A)
CU A 702 (-3.5A)
 0.33A 5mhvA-3abgA:
31.0		 5mhvA-3abgA:
26.69
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.
5MHV_A_CUA502_0 3gyr PHENOXAZINONE
SYNTHASE

Streptomyces
antibioticus 		HIS A 161
HIS A 163
TRP A 199
HIS A 201
HIS A 527
HIS A 604		 CU A1004 ( 3.2A)
C2O A1002 (-3.3A)
None
C2O A1002 (-3.7A)
CU A1004 ( 3.2A)
C2O A1002 (-3.9A)
 0.34A 5mhvA-3gyrA:
26.1		 5mhvA-3gyrA:
23.22
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_CUA502_0 3zx1 OXIDOREDUCTASE,
PUTATIVE

Campylobacter
jejuni 		HIS A 139
HIS A 141
TRP A 178
HIS A 180
HIS A 442
HIS A 496		 CU A 604 ( 3.0A)
CU A 602 (-3.0A)
CU A 602 ( 4.9A)
CU A 602 ( 3.1A)
CU A 604 ( 3.0A)
CU A 602 ( 3.3A)
 0.30A 5mhvA-3zx1A:
31.9		 5mhvA-3zx1A:
23.36
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.
5MHV_A_CUA502_0 4ako SPORE COAT PROTEIN
A

Bacillus subtilis 		HIS A 105
HIS A 107
TRP A 151
HIS A 153
HIS A 422
HIS A 493		 CU A 604 ( 3.1A)
CU A 602 (-3.1A)
CU A 602 ( 4.5A)
CU A 602 ( 3.2A)
CU A 604 ( 3.1A)
CU A 602 ( 3.2A)
 0.21A 5mhvA-4akoA:
31.8		 5mhvA-4akoA:
24.35
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.
5MHV_A_CUA502_0 5g3f THERMUS
THERMOPHILUS
MULTICOPPER
OXIDASE

Thermus
thermophilus 		HIS A 95
HIS A 97
TRP A 133
HIS A 135
HIS A 396
HIS A 446		 CU A1463 (-4.1A)
CU A1465 (-3.1A)
CU A1465 (-4.1A)
CU A1465 (-3.2A)
CU A1463 ( 4.8A)
CU A1465 (-3.3A)
 0.29A 5mhvA-5g3fA:
35.3		 5mhvA-5g3fA:
26.55
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.
5MHV_A_CUA502_0 6evg MULTI-COPPER
OXIDASE CUEO

Ochrobactrum 		HIS A 91
HIS A 93
TRP A 129
HIS A 131
HIS A 437
HIS A 491		 EDO A 602 ( 4.5A)
None
None
None
None
None
 0.47A 5mhvA-6evgA:
33.6		 5mhvA-6evgA:
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.
5MWY_A_YNUA1101_1 5mwp MINERALOCORTICOID
RECEPTOR

Homo sapiens 		GLN A 776
ARG A 817
PHE A 829
CYH A 942
THR A 945
PHE A 956		 ECV A1101 (-2.9A)
ECV A1101 (-4.0A)
ECV A1101 ( 4.9A)
ECV A1101 (-4.0A)
ECV A1101 (-3.2A)
ECV A1101 ( 4.7A)
 0.27A 5mwyA-5mwpA:
43.2		 5mwyA-5mwpA:
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.
5OGJ_A_ACTA307_0 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		HIS A 115
HIS A 135
VAL A 153
LEU A 216
THR A 217
TRP A 227		 ZN A 283 ( 3.2A)
ZN A 283 ( 3.1A)
None
ACY A 279 (-4.3A)
ACY A 279 (-3.4A)
None
 0.22A 5ogjA-1y7wA:
26.2		 5ogjA-1y7wA:
29.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OGJ_A_ACTA307_0 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		HIS A 163
HIS A 182
VAL A 201
LEU A 259
THR A 260
TRP A 270		 ZN A 378 (-3.2A)
ZN A 378 (-3.1A)
None
None
ZN A 378 ( 4.5A)
None
 0.28A 5ogjA-3b1bA:
25.5		 5ogjA-3b1bA:
24.48
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.
5OGJ_A_ACTA307_0 3q31 CARBONIC ANHYDRASE

Aspergillus
oryzae 		HIS A 123
HIS A 142
VAL A 154
LEU A 214
THR A 215
TRP A 225		 ZN A 1 ( 3.2A)
ZN A 1 ( 3.2A)
MLT A 3 (-4.6A)
MLT A 3 ( 4.2A)
MLT A 3 ( 4.3A)
MLT A 3 (-4.9A)
 0.41A 5ogjA-3q31A:
24.5		 5ogjA-3q31A:
27.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OGJ_A_ACTA307_0 4xfw ALPHA-CARBONIC
ANHYDRASE

Helicobacter
pylori 		HIS A 110
HIS A 129
VAL A 141
LEU A 190
THR A 191
TRP A 201		 ZN A 301 (-3.3A)
ZN A 301 ( 3.1A)
None
None
ZN A 301 (-4.3A)
None
 0.49A 5ogjA-4xfwA:
26.8		 5ogjA-4xfwA:
28.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OGJ_A_ACTA307_0 6eki CARBONIC ANHYDRASE

Persephonella
marina 		HIS A 117
HIS A 136
VAL A 148
LEU A 201
THR A 202
TRP A 212		 ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
ZN A 301 (-4.4A)
None
 0.26A 5ogjA-6ekiA:
30.3		 5ogjA-6ekiA:
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.
5OGJ_A_ACTA307_0 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 119
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
None
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.39A 5ogjA-6fe1A:
33.6		 5ogjA-6fe1A:
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.
5OGJ_B_ACTB305_0 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		HIS A 115
HIS A 135
VAL A 153
LEU A 216
THR A 217
TRP A 227		 ZN A 283 ( 3.2A)
ZN A 283 ( 3.1A)
None
ACY A 279 (-4.3A)
ACY A 279 (-3.4A)
None
 0.21A 5ogjB-1y7wA:
25.6		 5ogjB-1y7wA:
29.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OGJ_B_ACTB305_0 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		HIS A 163
HIS A 182
VAL A 201
LEU A 259
THR A 260
TRP A 270		 ZN A 378 (-3.2A)
ZN A 378 (-3.1A)
None
None
ZN A 378 ( 4.5A)
None
 0.27A 5ogjB-3b1bA:
25.4		 5ogjB-3b1bA:
24.48
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.
5OGJ_B_ACTB305_0 3q31 CARBONIC ANHYDRASE

Aspergillus
oryzae 		HIS A 123
HIS A 142
VAL A 154
LEU A 214
THR A 215
TRP A 225		 ZN A 1 ( 3.2A)
ZN A 1 ( 3.2A)
MLT A 3 (-4.6A)
MLT A 3 ( 4.2A)
MLT A 3 ( 4.3A)
MLT A 3 (-4.9A)
 0.38A 5ogjB-3q31A:
23.7		 5ogjB-3q31A:
27.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OGJ_B_ACTB305_0 4xfw ALPHA-CARBONIC
ANHYDRASE

Helicobacter
pylori 		HIS A 110
HIS A 129
VAL A 141
LEU A 190
THR A 191
TRP A 201		 ZN A 301 (-3.3A)
ZN A 301 ( 3.1A)
None
None
ZN A 301 (-4.3A)
None
 0.48A 5ogjB-4xfwA:
26.3		 5ogjB-4xfwA:
28.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OGJ_B_ACTB305_0 6eki CARBONIC ANHYDRASE

Persephonella
marina 		HIS A 117
HIS A 136
VAL A 148
LEU A 201
THR A 202
TRP A 212		 ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
ZN A 301 (-4.4A)
None
 0.26A 5ogjB-6ekiA:
29.7		 5ogjB-6ekiA:
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.
5OGJ_B_ACTB305_0 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 119
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
None
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.40A 5ogjB-6fe1A:
32.8		 5ogjB-6fe1A:
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.
5OHH_B_ACTB311_0 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		HIS A 115
HIS A 135
VAL A 153
LEU A 216
THR A 217
TRP A 227		 ZN A 283 ( 3.2A)
ZN A 283 ( 3.1A)
None
ACY A 279 (-4.3A)
ACY A 279 (-3.4A)
None
 0.20A 5ohhB-1y7wA:
26.1		 5ohhB-1y7wA:
29.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OHH_B_ACTB311_0 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		HIS A 163
HIS A 182
VAL A 201
LEU A 259
THR A 260
TRP A 270		 ZN A 378 (-3.2A)
ZN A 378 (-3.1A)
None
None
ZN A 378 ( 4.5A)
None
 0.27A 5ohhB-3b1bA:
25.4		 5ohhB-3b1bA:
24.48
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.
5OHH_B_ACTB311_0 3q31 CARBONIC ANHYDRASE

Aspergillus
oryzae 		HIS A 123
HIS A 142
VAL A 154
LEU A 214
THR A 215
TRP A 225		 ZN A 1 ( 3.2A)
ZN A 1 ( 3.2A)
MLT A 3 (-4.6A)
MLT A 3 ( 4.2A)
MLT A 3 ( 4.3A)
MLT A 3 (-4.9A)
 0.39A 5ohhB-3q31A:
24.5		 5ohhB-3q31A:
27.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OHH_B_ACTB311_0 4xfw ALPHA-CARBONIC
ANHYDRASE

Helicobacter
pylori 		HIS A 110
HIS A 129
VAL A 141
LEU A 190
THR A 191
TRP A 201		 ZN A 301 (-3.3A)
ZN A 301 ( 3.1A)
None
None
ZN A 301 (-4.3A)
None
 0.48A 5ohhB-4xfwA:
26.8		 5ohhB-4xfwA:
28.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OHH_B_ACTB311_0 6eki CARBONIC ANHYDRASE

Persephonella
marina 		HIS A 117
HIS A 136
VAL A 148
LEU A 201
THR A 202
TRP A 212		 ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
ZN A 301 (-4.4A)
None
 0.24A 5ohhB-6ekiA:
30.3		 5ohhB-6ekiA:
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.
5OHH_B_ACTB311_0 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 119
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
None
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.38A 5ohhB-6fe1A:
33.7		 5ohhB-6fe1A:
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.
5PBE_A_TYLA2001_1 5n15 BROMODOMAIN-CONTAI
NING FACTOR 1

Candida albicans 		PRO A 233
VAL A 238
VAL A 245
TYR A 248
ASN A 291
ILE A 297		 IOD A 405 ( 4.4A)
None
IOD A 401 ( 4.1A)
None
IOD A 404 (-3.9A)
IOD A 404 ( 4.8A)
 0.89A 5pbeA-5n15A:
14.6		 5pbeA-5n15A:
27.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5UIG_A_EDTA501_0 6aqf ADENOSINE RECEPTOR
A2A,SOLUBLE
CYTOCHROME
B562,ADENOSINE
RECEPTOR A2A

Escherichia coli;
Homo sapiens 		ASN A 39
THR A 41
ASN A 42
ARG A 102
ILE A 292
GLU A 294		 None
 0.56A 5uigA-6aqfA:
41.1		 5uigA-6aqfA:
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.
5Z3J_A_NCAA302_0 1apa POKEWEED ANTIVIRAL
PROTEIN

Phytolacca
americana 		TYR A 77
VAL A 78
TYR A 128
ILE A 175
GLU A 180
ARG A 183		 None
 0.64A 5z3jA-1apaA:
32.1		 5z3jA-1apaA:
27.62
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.
5Z3J_A_NCAA302_0 1lpc DIANTHIN 30

Dianthus
caryophyllus 		TYR A 73
VAL A 74
TYR A 121
ILE A 172
GLU A 177
ARG A 180		 CMP A 901 (-4.1A)
CMP A 901 (-4.0A)
CMP A 901 (-4.3A)
CMP A 901 (-4.1A)
CMP A 901 (-3.9A)
CMP A 901 (-3.0A)
 0.56A 5z3jA-1lpcA:
28.1		 5z3jA-1lpcA:
25.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5Z3J_A_NCAA302_0 1qcj POKEWEED ANTIVIRAL
PROTEIN

Phytolacca
americana 		TYR A 72
VAL A 73
TYR A 123
ILE A 171
GLU A 176
ARG A 179		 APT A 901 (-3.9A)
APT A 901 (-3.4A)
APT A 901 (-4.7A)
APT A 901 (-3.7A)
APT A 901 ( 3.6A)
APT A 901 (-3.0A)
 0.63A 5z3jA-1qcjA:
32.4		 5z3jA-1qcjA:
27.92
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.
5Z3J_A_NCAA302_0 2q8w POKEWEED ANTIVIRAL
PROTEIN

Phytolacca
acinosa 		TYR A 72
VAL A 73
TYR A 122
ILE A 170
GLU A 175
ARG A 178		 None
 0.65A 5z3jA-2q8wA:
32.0		 5z3jA-2q8wA:
28.72
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.
5Z3J_A_NCAA302_0 2qes RIBOSOME-INACTIVAT
ING PROTEIN PD-L4

Phytolacca dioica 		TYR A 72
VAL A 73
TYR A 122
ILE A 170
GLU A 175
ARG A 178		 ADE A 501 (-3.8A)
ADE A 501 ( 3.9A)
ADE A 501 (-3.7A)
ADE A 501 (-4.0A)
ADE A 501 ( 4.7A)
ADE A 501 (-2.9A)
 0.24A 5z3jA-2qesA:
32.3		 5z3jA-2qesA:
28.37
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.
5Z3J_A_NCAA302_0 3h5k RIBOSOME-INACTIVAT
ING PROTEIN
PD-L1/PD-L2

Phytolacca dioica 		TYR A 72
VAL A 73
TYR A 122
ILE A 170
GLU A 175
ARG A 178		 EDO A 264 ( 4.9A)
None
EDO A 264 (-3.5A)
EDO A 264 (-4.0A)
None
None
 0.46A 5z3jA-3h5kA:
31.9		 5z3jA-3h5kA:
28.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6D8P_A_ACTA810_0 6d95 -

- 		HIS A 516
TYR A 557
TYR A 717
GLU A 720
GLN A 721
LYS A 724		 None
 0.52A 6d8pA-6d95A:
54.1		 6d8pA-6d95A:
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.
6G31_J_ZOLJ401_0 1wmw GERANYLGERANYL
DIPHOSPHATE
SYNTHETASE

Thermus
thermophilus 		LEU A 76
ASP A 79
ASP A 83
ARG A 88
GLN A 146
GLN A 209		 None
 1.36A 6g31J-1wmwA:
27.8		 6g31J-1wmwA:
11.91
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.
6G31_J_ZOLJ401_0 4e1e FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma cruzi 		LEU A 95
ASP A 98
ASP A 102
ARG A 107
GLN A 167
GLN A 247		 None
MG A 403 (-2.5A)
MG A 403 (-2.4A)
0MW A 404 (-2.7A)
0MW A 404 (-3.7A)
0MW A 404 ( 3.8A)
 0.90A 6g31J-4e1eA:
25.8		 6g31J-4e1eA:
11.98
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.
6G31_J_ZOLJ401_0 4jzx FARNESYL
PYROPHOSPHATE
SYNTHASE

Leishmania major 		LEU A 95
ASP A 98
ASP A 102
ARG A 107
GLN A 167
GLN A 247		 None
CA A 403 (-2.5A)
CA A 403 (-2.5A)
476 A 402 (-2.9A)
476 A 402 (-3.5A)
IPE A 401 (-3.7A)
 1.01A 6g31J-4jzxA:
25.7		 6g31J-4jzxA:
14.01
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.
6G31_J_ZOLJ401_0 4rxe FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma
brucei 		LEU A 100
ASP A 103
ASP A 107
ARG A 112
GLN A 172
GLN A 252		 3YQ A3001 ( 4.6A)
MG A3004 (-2.5A)
MG A3004 (-2.3A)
3YQ A3001 (-2.8A)
MG A3004 ( 3.8A)
3YQ A3001 ( 4.2A)
 1.01A 6g31J-4rxeA:
26.1		 6g31J-4rxeA:
11.14
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.
6G31_J_ZOLJ401_0 5ahu FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma
brucei 		LEU B 100
ASP B 103
ASP B 107
ARG B 112
GLN B 172
GLN B 252		 None
MG B1370 (-2.5A)
MG B1369 (-2.2A)
G76 B1368 (-2.8A)
G76 B1368 ( 4.1A)
G76 B1368 ( 4.0A)
 0.95A 6g31J-5ahuB:
23.3		 6g31J-5ahuB:
13.60
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.
6G31_L_ZOLL401_0 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		ASP A 105
ASP A 111
ARG A 116
GLN A 179
GLN A 241
LYS A 268		 MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 ( 3.6A)
MG A 909 ( 4.2A)
 1.15A 6g31L-1rqjA:
24.2		 6g31L-1rqjA:
13.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6G31_L_ZOLL401_0 4e1e FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma cruzi 		ASP A 98
ASP A 102
ARG A 107
GLN A 167
GLN A 247
LYS A 273		 MG A 403 (-2.5A)
MG A 403 (-2.4A)
0MW A 404 (-2.7A)
0MW A 404 (-3.7A)
0MW A 404 ( 3.8A)
MG A 403 ( 4.5A)
 1.18A 6g31L-4e1eA:
25.2		 6g31L-4e1eA:
11.98
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.
6G31_L_ZOLL401_0 5ahu FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma
brucei 		ASP B 103
ASP B 107
ARG B 112
GLN B 172
GLN B 252
LYS B 278		 MG B1370 (-2.5A)
MG B1369 (-2.2A)
G76 B1368 (-2.8A)
G76 B1368 ( 4.1A)
G76 B1368 ( 4.0A)
MG B1369 (-3.6A)
 1.12A 6g31L-5ahuB:
22.7		 6g31L-5ahuB:
13.60
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.
6GNE_A_ACRA602_2 6gng -

- 		TYR A 120
TRP A 170
HIS A 199
ASN A 200
TYR A 203
GLU A 434		 QPS A 601 (-4.4A)
QPS A 601 (-4.2A)
QPS A 601 (-4.4A)
QPS A 601 (-4.2A)
QPS A 601 (-3.9A)
QPS A 601 ( 3.7A)
 0.57A 6gneA-6gngA:
42.2		 6gneA-6gngA:
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.
6H7U_A_FVTA501_0 6exs PEPTIDE ABC
TRANSPORTER
PERMEASE

Staphylococcus
hominis 		VAL A 166
ASN A 167
ASN A 347
PRO A 348
ILE A 351
GLU A 418		 None
C3H A 514 (-3.6A)
C3H A 514 (-4.0A)
C3H A 514 (-4.1A)
None
None
 0.53A 6h7uA-6exsA:
61.8		 6h7uA-6exsA:
undetectable