Potential binding sites containing seven 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.
1FM6_U_9CRU502_1 5vyd PHOSPHODIESTERASE

Salpingoeca
rosetta 		ALA A 119
ALA A 118
LEU A 92
ALA A 88
VAL A 55
ILE A 61
LEU A 182		 None
 1.18A 1fm6U-5vydA:
undetectable		 1fm6U-5vydA:
23.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1JZS_A_MRCA1301_1 4oud TYROSYL-TRNA
SYNTHETASE

Escherichia coli 		GLY B 39
HIS B 48
HIS B 51
GLY B 198
ASP B 200
GLN B 201
ILE B 228		 GLY B 39 ( 0.0A)
HIS B 48 ( 1.0A)
HIS B 51 ( 1.0A)
GLY B 198 ( 0.0A)
ASP B 200 ( 0.6A)
GLN B 201 ( 0.6A)
ILE B 228 ( 0.7A)
 0.67A 1jzsA-4oudB:
1.1		 1jzsA-4oudB:
19.13
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.
1STF_E_CCSE25_0 1mir PROCATHEPSIN B

Rattus norvegicus 		GLN A 23
GLY A 27
SER A 28
TRP A 30
PHE A 32
HIS A 199
ALA A 200		 None
 0.28A 1stfE-1mirA:
25.2
1stfI-1mirA:
undetectable		 1stfE-1mirA:
26.45
1stfI-1mirA:
13.23
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.
1STF_E_CCSE25_0 1xkg MAJOR MITE FECAL
ALLERGEN DER P 1

Dermatophagoides
pteronyssinus 		GLN A 108
GLY A 112
SER A 113
PHE A 117
SER A 118
ALA A 251
GLY A 153		 None
GOL A 602 ( 4.9A)
None
SO4 A 501 (-4.7A)
None
GOL A 602 (-3.9A)
GOL A 602 (-3.4A)
 1.21A 1stfE-1xkgA:
28.4
1stfI-1xkgA:
undetectable		 1stfE-1xkgA:
23.60
1stfI-1xkgA:
15.05
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.
1STF_E_CCSE25_0 2ipp CATHEPSIN B
CATHEPSIN B

Homo sapiens;
Homo sapiens 		GLN A 23
GLY A 27
SER A 28
TRP A 30
PHE A 32
HIS B 199
ALA B 200		 PYS A 255 ( 4.7A)
PYS A 255 (-3.3A)
None
None
None
None
None
 0.35A 1stfE-2ippA:
undetectable
1stfI-2ippA:
undetectable		 1stfE-2ippA:
10.19
1stfI-2ippA:
15.73
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.
1STF_E_CCSE25_0 3s3r CATHEPSIN B-LIKE
PEPTIDASE (C01
FAMILY)

Schistosoma
mansoni 		GLN A 94
GLY A 98
SER A 99
TRP A 101
PHE A 103
HIS A 270
ALA A 271		 0IW A 324 (-3.0A)
0IW A 324 (-3.6A)
None
None
None
0IW A 324 (-3.7A)
0IW A 324 ( 4.3A)
 0.47A 1stfE-3s3rA:
26.8
1stfI-3s3rA:
undetectable		 1stfE-3s3rA:
28.91
1stfI-3s3rA:
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.
1STF_E_CCSE25_0 4i04 CATHEPSIN B-LIKE
PEPTIDASE (C01
FAMILY)

Schistosoma
mansoni 		GLN A 94
GLY A 98
SER A 99
TRP A 101
PHE A 103
HIS A 270
ALA A 271		 None
 0.44A 1stfE-4i04A:
25.9
1stfI-4i04A:
undetectable		 1stfE-4i04A:
23.93
1stfI-4i04A:
14.19
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.
1STF_E_CCSE25_0 6czs -

- 		GLN A 135
GLY A 139
SER A 140
PHE A 144
SER A 145
ALA A 282
GLY A 183		 None
 1.29A 1stfE-6czsA:
28.5
1stfI-6czsA:
undetectable		 1stfE-6czsA:
undetectable
1stfI-6czsA:
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.
1XLS_A_9CRA801_1 1iq0 ARGINYL-TRNA
SYNTHETASE

Thermus
thermophilus 		ILE A 132
ALA A 520
ALA A 519
LEU A 528
LEU A 136
ALA A 139
VAL A 352		 None
 1.48A 1xlsA-1iq0A:
undetectable		 1xlsA-1iq0A:
17.71
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.
1XLS_B_9CRB802_1 1iq0 ARGINYL-TRNA
SYNTHETASE

Thermus
thermophilus 		ILE A 132
ALA A 520
ALA A 519
LEU A 528
LEU A 136
ALA A 139
VAL A 352		 None
 1.48A 1xlsB-1iq0A:
undetectable		 1xlsB-1iq0A:
17.71
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.
1XLS_C_9CRC803_1 1iq0 ARGINYL-TRNA
SYNTHETASE

Thermus
thermophilus 		ILE A 132
ALA A 520
ALA A 519
LEU A 528
LEU A 136
ALA A 139
VAL A 352		 None
 1.48A 1xlsC-1iq0A:
undetectable		 1xlsC-1iq0A:
17.71
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.
1XLS_D_9CRD804_1 1iq0 ARGINYL-TRNA
SYNTHETASE

Thermus
thermophilus 		ILE A 132
ALA A 520
ALA A 519
LEU A 528
LEU A 136
ALA A 139
VAL A 352		 None
 1.47A 1xlsD-1iq0A:
undetectable		 1xlsD-1iq0A:
17.71
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.
2AVV_A_MK1A901_3 1fob BETA-1,4-GALACTANA
SE

Aspergillus
aculeatus 		GLY A 40
ALA A 39
ASP A 38
VAL A 324
ILE A 44
PRO A 299
ILE A 328		 None
 1.08A 2avvB-1fobA:
undetectable		 2avvB-1fobA:
13.10
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.
2BM9_F_SAMF301_0 2z3t CYTOCHROME P450

Streptomyces sp.
TP-A0274 		GLY A 377
LEU A 263
LEU A 156
GLY A 255
CYH A 364
ALA A 370
ALA A 367		 None
None
None
HEM A 500 (-3.6A)
HEM A 500 (-2.5A)
HEM A 500 (-3.6A)
None
 1.47A 2bm9F-2z3tA:
undetectable		 2bm9F-2z3tA:
21.60
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.
2FK8_A_SAMA302_0 1o94 TRIMETHYLAMINE
DEHYDROGENASE

Methylophilus
methylotrophus 		THR A 70
ILE A 31
GLY A 32
GLY A 359
GLY A 371
GLU A 373
ALA A 33		 None
 1.41A 2fk8A-1o94A:
undetectable		 2fk8A-1o94A:
16.87
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.
2FXE_A_DR7A102_1 1yr2 PROLYL
OLIGOPEPTIDASE

Novosphingobium
capsulatum 		GLY A 539
ALA A 538
ASP A 537
GLY A 532
GLY A 529
PRO A 475
VAL A 474		 None
 1.08A 2fxeA-1yr2A:
undetectable		 2fxeA-1yr2A:
9.02
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.
2FXE_A_DR7A102_1 2bkl PROLYL
ENDOPEPTIDASE

Myxococcus
xanthus 		GLY A 497
ALA A 496
ASP A 495
GLY A 490
GLY A 487
PRO A 431
VAL A 430		 None
 1.15A 2fxeA-2bklA:
undetectable		 2fxeA-2bklA:
9.90
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.
2NO6_A_ETVA302_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
GLN O 97
PHE O 134
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 (-3.5A)
ADP O 401 (-3.6A)
None
 1.07A 2no6A-6g2jO:
undetectable		 2no6A-6g2jO:
13.93
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.
2NO6_B_ETVB302_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
ARG O 126
ASP O 131
PHE O 134		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 ( 4.3A)
None
ADP O 401 (-3.6A)
 1.12A 2no6B-6g2jO:
undetectable		 2no6B-6g2jO:
13.93
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.
2NO6_B_ETVB302_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
GLN O 97
ARG O 126
PHE O 134		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 (-3.5A)
ADP O 401 ( 4.3A)
ADP O 401 (-3.6A)
 1.01A 2no6B-6g2jO:
undetectable		 2no6B-6g2jO:
13.93
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.
2O4L_A_TPVA403_2 2ri6 2-HYDROXY-6-OXO-6-
PHENYLHEXA-2,4-DIE
NOATE HYDROLASE

Paraburkholderia
xenovorans 		LEU A 283
GLY A 63
ALA A 62
GLY A 57
VAL A 56
VAL A 279
ILE A 280		 None
 1.05A 2o4lB-2ri6A:
undetectable		 2o4lB-2ri6A:
16.13
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.
2ZI9_B_CL9B401_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
TYR O 83
GLN O 97
PHE O 134
GLU O 191
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
ADP O 401 (-4.9A)
ADP O 401 (-3.5A)
ADP O 401 (-3.6A)
ADP O 401 (-3.2A)
None
 1.09A 2zi9B-6g2jO:
undetectable		 2zi9B-6g2jO:
15.05
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.
2ZIA_A_CL9A401_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
ARG O 104
ARG O 126
GLU O 191		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 (-4.5A)
ADP O 401 ( 4.3A)
ADP O 401 (-3.2A)
 1.01A 2ziaA-6g2jO:
undetectable		 2ziaA-6g2jO:
13.98
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.
2ZWE_B_DAHB98_1 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.88A 2zweA-4yzwA:
6.2
2zweB-4yzwA:
undetectable		 2zweA-4yzwA:
17.54
2zweB-4yzwA:
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.
2ZWF_B_DAHB98_1 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.86A 2zwfA-4yzwA:
9.2
2zwfB-4yzwA:
undetectable		 2zwfA-4yzwA:
17.54
2zwfB-4yzwA:
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.
2ZWG_B_DAHB98_1 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.90A 2zwgA-4yzwA:
9.0
2zwgB-4yzwA:
undetectable		 2zwgA-4yzwA:
17.54
2zwgB-4yzwA:
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.
3BVB_B_017B401_2 1fob BETA-1,4-GALACTANA
SE

Aspergillus
aculeatus 		GLY A 40
ALA A 39
ASP A 38
VAL A 324
ILE A 44
PRO A 299
ILE A 328		 None
 1.04A 3bvbB-1fobA:
undetectable		 3bvbB-1fobA:
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.
3EKT_D_017D200_1 1fob BETA-1,4-GALACTANA
SE

Aspergillus
aculeatus 		GLY A 40
ALA A 39
ASP A 38
VAL A 324
ILE A 44
PRO A 299
ILE A 328		 None
 1.12A 3ektC-1fobA:
undetectable		 3ektC-1fobA:
14.11
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.
3K4V_B_ROCB201_3 2vdc GLUTAMATE SYNTHASE
[NADPH] LARGE
CHAIN

Azospirillum
brasilense 		LEU A1286
GLY A1273
ALA A1272
ASP A1291
VAL A1307
ILE A1322
GLY A1324		 None
 1.49A 3k4vB-2vdcA:
undetectable		 3k4vB-2vdcA:
6.22
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.
3MDV_B_CL6B506_1 2bqx INORGANIC
PYROPHOSPHATASE

Helicobacter
pylori 		VAL A 68
THR A 60
ILE A 168
ALA A 167
GLU A 165
ALA A 160
ALA A 12		 None
 1.18A 3mdvB-2bqxA:
undetectable		 3mdvB-2bqxA:
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.
3NMU_F_SAMF228_0 2ipx RRNA
2'-O-METHYLTRANSFE
RASE FIBRILLARIN

Homo sapiens 		GLY A 168
ALA A 169
GLU A 192
SER A 194
ASP A 217
ALA A 218
ASP A 237		 MTA A4001 (-3.3A)
None
MTA A4001 (-2.7A)
None
MTA A4001 (-3.4A)
MTA A4001 (-3.4A)
MTA A4001 (-4.3A)
 1.42A 3nmuA-2ipxA:
undetectable
3nmuF-2ipxA:
35.6		 3nmuA-2ipxA:
23.00
3nmuF-2ipxA:
49.17
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.
3NRR_A_D16A530_1 6cdz THYMIDYLATE
SYNTHASE

Escherichia coli 		SER A 54
GLU A 58
ILE A 79
ASP A 169
LEU A 172
GLY A 173
TYR A 209		 None
CB3 A 701 ( 4.3A)
CB3 A 701 (-3.9A)
CB3 A 701 ( 3.6A)
CB3 A 701 (-3.5A)
CB3 A 701 (-3.3A)
UMP A 702 ( 4.2A)
 0.58A 3nrrA-6cdzA:
undetectable		 3nrrA-6cdzA:
15.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NRR_A_D16A530_1 6cdz THYMIDYLATE
SYNTHASE

Escherichia coli 		SER A 54
ILE A 79
ASP A 169
LEU A 172
GLY A 173
PHE A 176
TYR A 209		 None
CB3 A 701 (-3.9A)
CB3 A 701 ( 3.6A)
CB3 A 701 (-3.5A)
CB3 A 701 (-3.3A)
CB3 A 701 (-3.8A)
UMP A 702 ( 4.2A)
 0.94A 3nrrA-6cdzA:
undetectable		 3nrrA-6cdzA:
15.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NRR_B_D16B530_1 6cdz THYMIDYLATE
SYNTHASE

Escherichia coli 		SER A 54
GLU A 58
ILE A 79
ASP A 169
LEU A 172
GLY A 173
TYR A 209		 None
CB3 A 701 ( 4.3A)
CB3 A 701 (-3.9A)
CB3 A 701 ( 3.6A)
CB3 A 701 (-3.5A)
CB3 A 701 (-3.3A)
UMP A 702 ( 4.2A)
 0.57A 3nrrB-6cdzA:
undetectable		 3nrrB-6cdzA:
15.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NRR_B_D16B530_1 6cdz THYMIDYLATE
SYNTHASE

Escherichia coli 		SER A 54
ILE A 79
ASP A 169
LEU A 172
GLY A 173
PHE A 176
TYR A 209		 None
CB3 A 701 (-3.9A)
CB3 A 701 ( 3.6A)
CB3 A 701 (-3.5A)
CB3 A 701 (-3.3A)
CB3 A 701 (-3.8A)
UMP A 702 ( 4.2A)
 0.94A 3nrrB-6cdzA:
undetectable		 3nrrB-6cdzA:
15.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NVK_J_SAMJ228_0 1nt2 FIBRILLARIN-LIKE
PRE-RRNA
PROCESSING PROTEIN

Archaeoglobus
fulgidus 		GLY A 65
ALA A 67
GLU A 88
ASP A 113
ALA A 114
ASP A 133
GLN A 136		 SAM A 301 ( 3.8A)
SAM A 301 (-3.1A)
SAM A 301 (-2.4A)
SAM A 301 (-3.6A)
SAM A 301 (-3.4A)
SAM A 301 (-3.7A)
SAM A 301 (-3.4A)
 0.76A 3nvkF-1nt2A:
0.0
3nvkJ-1nt2A:
29.4		 3nvkF-1nt2A:
21.39
3nvkJ-1nt2A:
42.80
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.
3NVK_J_SAMJ228_0 5gin FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Sulfolobus
solfataricus 		GLY E 84
ALA E 86
GLU E 108
ASP E 133
ALA E 134
ASP E 153
GLN E 156		 SAH E 301 (-3.8A)
SAH E 301 ( 3.7A)
SAH E 301 (-3.0A)
SAH E 301 (-3.5A)
SAH E 301 (-3.6A)
SAH E 301 (-3.7A)
SAH E 301 (-3.8A)
 0.61A 3nvkF-5ginE:
undetectable
3nvkJ-5ginE:
36.0		 3nvkF-5ginE:
22.46
3nvkJ-5ginE:
50.00
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.
3NVK_J_SAMJ228_0 5gin FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Sulfolobus
solfataricus 		LYS E 60
GLY E 84
ALA E 86
GLU E 108
ASP E 133
ALA E 134
GLN E 156		 U I 4 ( 3.9A)
SAH E 301 (-3.8A)
SAH E 301 ( 3.7A)
SAH E 301 (-3.0A)
SAH E 301 (-3.5A)
SAH E 301 (-3.6A)
SAH E 301 (-3.8A)
 0.73A 3nvkF-5ginE:
undetectable
3nvkJ-5ginE:
36.0		 3nvkF-5ginE:
22.46
3nvkJ-5ginE:
50.00
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.
3OXV_B_478B200_1 2ri6 2-HYDROXY-6-OXO-6-
PHENYLHEXA-2,4-DIE
NOATE HYDROLASE

Paraburkholderia
xenovorans 		LEU A 283
GLY A 63
ALA A 62
GLY A 57
VAL A 56
VAL A 279
ILE A 280		 None
 1.03A 3oxvA-2ri6A:
undetectable		 3oxvA-2ri6A:
15.77
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.
3S7F_A_SAMA1000_0 5xxg -

- 		CYH A 180
ASN A 181
ASN A 205
HIS A 206
TYR A 239
TYR A 257
PHE A 259		 SAM A 502 (-4.1A)
SAM A 502 ( 4.1A)
SAM A 502 (-3.1A)
None
8HR A 501 ( 4.0A)
None
SAM A 502 (-3.5A)
 0.48A 3s7fA-5xxgA:
43.4
3s7fI-5xxgA:
undetectable		 3s7fA-5xxgA:
undetectable
3s7fI-5xxgA:
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.
3S7F_A_SAMA1000_0 5xxg -

- 		GLU A 130
CYH A 180
ASN A 181
ASN A 205
HIS A 206
TYR A 239
TYR A 257		 SAM A 502 (-4.9A)
SAM A 502 (-4.1A)
SAM A 502 ( 4.1A)
SAM A 502 (-3.1A)
None
8HR A 501 ( 4.0A)
None
 0.69A 3s7fA-5xxgA:
43.4
3s7fI-5xxgA:
undetectable		 3s7fA-5xxgA:
undetectable
3s7fI-5xxgA:
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.
3SUD_D_SUED1201_1 2xqh IMMUNOGLOBULIN-BIN
DING PROTEIN EIBD

Escherichia coli 		GLY A 173
GLY A 201
ALA A 190
ALA A 192
ALA A 206
SER A 211
ASP A 193		 None
 1.44A 3sudD-2xqhA:
undetectable		 3sudD-2xqhA:
25.28
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.
3T3C_A_017A201_2 3lez BETA-LACTAMASE

Oceanobacillus
iheyensis 		ALA A 64
ASP A 66
ILE A 262
GLY A 260
ILE A 259
ALA A 294
VAL A 298		 None
 1.22A 3t3cB-3lezA:
undetectable		 3t3cB-3lezA:
17.24
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.
3TEG_A_DAHA416_1 3lot UNCHARACTERIZED
PROTEIN

Archaeoglobus
fulgidus 		GLU A 261
PHE A 149
PHE A 120
THR A 91
GLY A 87
GLY A 89
ALA A 16		 ZN A 501 (-2.7A)
UNL A 504 ( 4.6A)
UNL A 504 ( 4.8A)
UNL A 504 ( 4.7A)
UNL A 502 ( 3.2A)
None
UNL A 504 ( 3.6A)
 1.30A 3tegA-3lotA:
undetectable		 3tegA-3lotA:
21.08
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.
3UF8_A_FK5A114_1 4bf8 FPR4

Saccharomyces
cerevisiae 		ASP A 324
VAL A 341
ILE A 342
TRP A 345
TYR A 368
ILE A 376
PHE A 384		 None
 0.81A 3uf8A-4bf8A:
undetectable		 3uf8A-4bf8A:
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.
3UF8_A_FK5A114_1 4bf8 FPR4

Saccharomyces
cerevisiae 		TYR A 313
ASP A 324
VAL A 341
ILE A 342
TRP A 345
TYR A 368
PHE A 384		 None
 0.82A 3uf8A-4bf8A:
undetectable		 3uf8A-4bf8A:
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.
4AZV_A_SAMA1474_0 2vo1 CTP SYNTHASE 1

Homo sapiens 		GLY A 15
ILE A 18
ILE A 19
LEU A 182
SER A 181
VAL A 180
ILE A 178		 SO4 A1273 (-3.1A)
None
None
None
None
None
None
 1.22A 4azvA-2vo1A:
undetectable		 4azvA-2vo1A:
19.21
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.
4FE1_A_PQNA846_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		MET b 659
PHE b 660
SER b 663
ARG b 665
TRP b 668
ALA b 696
LEU b 697		 CLA b1807 ( 3.2A)
PQN b1844 ( 4.2A)
PQN b1844 (-3.7A)
None
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.62A 4fe1A-5oy0b:
34.6
4fe1J-5oy0b:
undetectable		 4fe1A-5oy0b:
7.11
4fe1J-5oy0b:
23.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4FE1_A_PQNA846_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Cyanidioschyzon
merolae 		MET B 660
PHE B 661
SER B 664
ARG B 666
TRP B 669
ALA B 697
LEU B 698		 PQN B2002 ( 3.2A)
PQN B2002 ( 4.3A)
CLA B1023 (-4.5A)
None
PQN B2002 (-3.3A)
PQN B2002 (-3.1A)
PQN B2002 (-3.6A)
 0.87A 4fe1A-6fosB:
27.2
4fe1J-6fosB:
undetectable		 4fe1A-6fosB:
6.81
4fe1J-6fosB:
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.
4J6D_A_TESA503_1 3vwo PEPTIDOGLYCAN
HYDROLASE FLGJ

Sphingomonas sp.
A1 		GLN A 169
ALA A 168
ALA A 165
ALA A 164
THR A 160
VAL A 157
LEU A 304		 None
 1.38A 4j6dA-3vwoA:
undetectable		 4j6dA-3vwoA:
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.
4KT0_A_PQNA2001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		MET b 659
PHE b 660
SER b 663
ARG b 665
TRP b 668
ALA b 696
LEU b 697		 CLA b1807 ( 3.2A)
PQN b1844 ( 4.2A)
PQN b1844 (-3.7A)
None
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.61A 4kt0A-5oy0b:
34.4
4kt0J-5oy0b:
undetectable		 4kt0A-5oy0b:
7.36
4kt0J-5oy0b:
16.25
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.
4KT0_A_PQNA2001_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Cyanidioschyzon
merolae 		MET B 660
PHE B 661
SER B 664
ARG B 666
TRP B 669
ALA B 697
LEU B 698		 PQN B2002 ( 3.2A)
PQN B2002 ( 4.3A)
CLA B1023 (-4.5A)
None
PQN B2002 (-3.3A)
PQN B2002 (-3.1A)
PQN B2002 (-3.6A)
 0.89A 4kt0A-6fosB:
27.3
4kt0J-6fosB:
undetectable		 4kt0A-6fosB:
19.42
4kt0J-6fosB:
14.81
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.
4L6V_A_PQNA2001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		TRP b 22
MET b 659
PHE b 660
SER b 663
TRP b 668
ALA b 696
LEU b 697		 CLA b1841 ( 4.0A)
CLA b1807 ( 3.2A)
PQN b1844 ( 4.2A)
PQN b1844 (-3.7A)
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.51A 4l6va-5oy0b:
34.4
4l6vf-5oy0b:
undetectable		 4l6va-5oy0b:
7.36
4l6vf-5oy0b:
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.
4L6V_A_PQNA2001_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Cyanidioschyzon
merolae 		TRP B 22
MET B 660
PHE B 661
SER B 664
TRP B 669
ALA B 697
LEU B 698		 None
PQN B2002 ( 3.2A)
PQN B2002 ( 4.3A)
CLA B1023 (-4.5A)
PQN B2002 (-3.3A)
PQN B2002 (-3.1A)
PQN B2002 (-3.6A)
 0.67A 4l6va-6fosB:
27.2
4l6vf-6fosB:
undetectable		 4l6va-6fosB:
19.42
4l6vf-6fosB:
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.
4LS7_A_1X9A504_1 2vz9 FATTY ACID
SYNTHASE

Sus scrofa 		ALA A 160
CYH A 161
PHE A 200
HIS A 293
THR A 295
HIS A 331
GLY A 394		 None
 0.49A 4ls7A-2vz9A:
undetectable		 4ls7A-2vz9A:
10.13
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.
4LS7_B_1X9B503_1 2vz9 FATTY ACID
SYNTHASE

Sus scrofa 		ALA A 160
CYH A 161
PHE A 200
HIS A 293
THR A 295
HIS A 331
GLY A 394		 None
 0.46A 4ls7A-2vz9A:
undetectable
4ls7B-2vz9A:
undetectable		 4ls7A-2vz9A:
10.13
4ls7B-2vz9A:
10.13
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.
4M2X_A_TMQA202_1 5uf2 RIBOSE-5-PHOSPHATE
ISOMERASE A

Neisseria
gonorrhoeae 		ILE A 190
ALA A 136
ILE A 169
ARG A 158
PRO A 131
LEU A 175
ILE A 187		 None
None
None
None
None
EDO A 309 (-4.4A)
None
 1.45A 4m2xA-5uf2A:
undetectable		 4m2xA-5uf2A:
23.88
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.
4O1Z_A_MXMA807_1 3ffr PHOSPHOSERINE
AMINOTRANSFERASE
SERC

Cytophaga
hutchinsonii 		ILE A 202
VAL A 200
ILE A 248
GLY A 252
ALA A 47
LEU A 55
LEU A 57		 None
 1.22A 4o1zA-3ffrA:
undetectable		 4o1zA-3ffrA:
20.52
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.
4P3Q_A_FOLA201_0 4mdy PERIPLASMIC
BINDING PROTEIN

Mycolicibacterium
smegmatis 		TRP A 156
PHE A 222
THR A 255
ILE A 253
LEU A 308
PRO A 309
ILE A 293		 None
 1.48A 4p3qA-4mdyA:
undetectable		 4p3qA-4mdyA:
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.
4PSS_A_FOLA201_0 2blb DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Plasmodium vivax 		ILE A 13
ALA A 15
PHE A 57
ILE A 121
LEU A 128
ILE A 173
TYR A 179		 CP7 A1240 (-4.1A)
CP7 A1240 (-3.7A)
CP7 A1240 ( 4.1A)
MES A1241 ( 4.1A)
MES A1241 (-4.5A)
CP7 A1240 ( 3.8A)
None
 0.74A 4pssA-2blbA:
undetectable		 4pssA-2blbA:
24.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PSS_A_FOLA201_0 2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Trypanosoma cruzi 		ALA A 28
PHE A 52
THR A 80
ILE A 84
LEU A 91
ILE A 154
TYR A 160		 NAP A 523 (-3.7A)
None
NAP A 523 (-3.5A)
None
None
None
None
 0.66A 4pssA-2h2qA:
undetectable		 4pssA-2h2qA:
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.
4PSS_A_FOLA201_0 2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

Cryptosporidium
hominis 		ALA A 11
LEU A 33
PHE A 36
THR A 58
ILE A 62
LEU A 67
TYR A 119		 MTX A 605 ( 3.6A)
MTX A 605 ( 4.0A)
MTX A 605 ( 4.1A)
NDP A 606 ( 3.5A)
MTX A 605 ( 4.6A)
MTX A 605 ( 4.4A)
None
 0.57A 4pssA-2oipA:
undetectable		 4pssA-2oipA:
16.88
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.
4PSS_A_FOLA201_0 3vco DIHYDROFOLATE
REDUCTASE

Schistosoma
mansoni 		ALA A 8
PHE A 32
THR A 53
ILE A 57
LEU A 64
ILE A 111
TYR A 117		 None
None
SO4 A 201 (-3.7A)
None
None
None
None
 0.69A 4pssA-3vcoA:
undetectable		 4pssA-3vcoA:
29.35
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.
4PST_A_FOLA201_0 1cz3 DIHYDROFOLATE
REDUCTASE

Thermotoga
maritima 		ALA A 8
PHE A 31
THR A 47
ILE A 51
LEU A 55
ILE A 100
THR A 121		 None
None
SO4 A 200 (-3.7A)
None
None
None
None
 0.48A 4pstA-1cz3A:
undetectable		 4pstA-1cz3A:
29.05
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.
4PST_A_FOLA201_0 3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Trypanosoma
brucei 		ALA A 34
PHE A 58
THR A 86
LEU A 97
ILE A 160
TYR A 166
THR A 184		 WRA A 602 (-3.9A)
WRA A 602 (-3.9A)
NDP A 601 ( 3.2A)
None
WRA A 602 ( 3.9A)
None
WRA A 602 (-4.2A)
 0.33A 4pstA-3rg9A:
undetectable		 4pstA-3rg9A:
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.
4Y28_A_PQNA5001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		MET b 659
PHE b 660
SER b 663
ARG b 665
TRP b 668
ALA b 696
LEU b 697		 CLA b1807 ( 3.2A)
PQN b1844 ( 4.2A)
PQN b1844 (-3.7A)
None
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.62A 4y28A-5oy0b:
34.1
4y28J-5oy0b:
undetectable		 4y28A-5oy0b:
8.28
4y28J-5oy0b:
16.44
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.
4Y28_A_PQNA5001_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Cyanidioschyzon
merolae 		MET B 660
PHE B 661
SER B 664
ARG B 666
TRP B 669
ALA B 697
LEU B 698		 PQN B2002 ( 3.2A)
PQN B2002 ( 4.3A)
CLA B1023 (-4.5A)
None
PQN B2002 (-3.3A)
PQN B2002 (-3.1A)
PQN B2002 (-3.6A)
 0.83A 4y28A-6fosB:
28.0
4y28J-6fosB:
undetectable		 4y28A-6fosB:
7.16
4y28J-6fosB:
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.
4Z91_J_4LEJ401_1 2ebj PYRROLIDONE
CARBOXYL PEPTIDASE

Thermus
thermophilus 		LEU A 62
LEU A 64
LEU A 21
ALA A 182
LEU A 25
LEU A 189
ALA A 188		 None
 1.31A 4z91F-2ebjA:
undetectable
4z91G-2ebjA:
undetectable
4z91H-2ebjA:
undetectable
4z91I-2ebjA:
undetectable
4z91J-2ebjA:
undetectable		 4z91F-2ebjA:
21.90
4z91G-2ebjA:
21.90
4z91H-2ebjA:
21.90
4z91I-2ebjA:
21.90
4z91J-2ebjA:
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.
4Z91_J_4LEJ401_1 4uhh ESTERASE

Thermogutta
terrifontis 		LEU A 207
LEU A 210
ALA A 111
LEU A 121
ALA A 107
LEU A 123
ALA A 128		 None
 0.94A 4z91F-4uhhA:
undetectable
4z91G-4uhhA:
undetectable
4z91H-4uhhA:
undetectable
4z91I-4uhhA:
undetectable
4z91J-4uhhA:
undetectable		 4z91F-4uhhA:
21.22
4z91G-4uhhA:
21.22
4z91H-4uhhA:
21.22
4z91I-4uhhA:
21.22
4z91J-4uhhA:
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.
5EC8_A_SAMA301_0 4kc5 RHIE PROTEIN

Paraburkholderia
rhizoxinica 		SER A3397
GLY A3363
GLY A3371
GLY A3367
THR A3368
LYS A3369
ILE A3374		 None
 1.48A 5ec8A-4kc5A:
undetectable		 5ec8A-4kc5A:
14.05
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.
5KB6_B_ADNB401_1 4yji ARYL ACYLAMIDASE

bacterium
CSBL00001 		THR A 142
GLY A 162
ILE A 188
ALA A 167
GLY A 166
ALA A 168
ILE A 227		 None
 1.30A 5kb6B-4yjiA:
undetectable		 5kb6B-4yjiA:
22.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OY0_1_PQN1842_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Pisum sativum 		MET B 662
PHE B 663
SER B 666
ARG B 668
TRP B 671
ALA B 699
LEU B 700		 CLA B9023 ( 3.3A)
PQN B5002 ( 4.3A)
PQN B5002 (-3.2A)
None
PQN B5002 ( 3.3A)
PQN B5002 (-3.2A)
PQN B5002 (-3.7A)
 0.45A 5oy01-4rkuB:
34.1
5oy07-4rkuB:
undetectable		 5oy01-4rkuB:
6.72
5oy07-4rkuB:
4.68
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.
5YCN_A_8LXA501_0 1txg GLYCEROL-3-PHOSPHA
TE DEHYDROGENASE
[NAD(P)+]

Archaeoglobus
fulgidus 		LEU A 128
ARG A 131
ILE A 100
VAL A 87
ILE A 91
MET A 88
LEU A 19		 None
 1.22A 5ycnA-1txgA:
undetectable		 5ycnA-1txgA:
22.09
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.
5Z0F_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.96A 5z0fA-4yzwA:
9.2
5z0fB-4yzwA:
undetectable		 5z0fA-4yzwA:
7.50
5z0fB-4yzwA:
8.82
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.
5Z0G_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.92A 5z0gA-4yzwA:
6.2
5z0gB-4yzwA:
undetectable		 5z0gA-4yzwA:
7.50
5z0gB-4yzwA:
8.82
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.
5Z0H_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.90A 5z0hA-4yzwA:
9.1
5z0hB-4yzwA:
undetectable		 5z0hA-4yzwA:
7.50
5z0hB-4yzwA:
8.82
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.
5Z0I_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.89A 5z0iA-4yzwA:
9.1
5z0iB-4yzwA:
undetectable		 5z0iA-4yzwA:
7.50
5z0iB-4yzwA:
8.82
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.
5Z0J_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.90A 5z0jA-4yzwA:
9.1
5z0jB-4yzwA:
undetectable		 5z0jA-4yzwA:
7.50
5z0jB-4yzwA:
8.82
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.
5Z0K_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.79A 5z0kA-4yzwA:
8.8
5z0kB-4yzwA:
undetectable		 5z0kA-4yzwA:
7.50
5z0kB-4yzwA:
8.82
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.
5Z0L_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 0.84A 5z0lA-4yzwA:
8.9
5z0lB-4yzwA:
undetectable		 5z0lA-4yzwA:
7.50
5z0lB-4yzwA:
8.82
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.
5Z0M_B_DAHB98_0 4yzw AGAP004976-PA

Anopheles gambiae 		HIS A 223
HIS A 227
HIS A 379
ASN A 380
HIS A 383
VAL A 384
PRO A 101		 CU A 801 (-3.0A)
CU A 801 (-3.2A)
CU A 802 (-3.2A)
None
CU A 802 (-3.2A)
None
None
 1.00A 5z0mA-4yzwA:
9.2
5z0mB-4yzwA:
undetectable		 5z0mA-4yzwA:
7.50
5z0mB-4yzwA:
8.82
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.
5ZV2_A_LEVA801_1 1pem RIBONUCLEOSIDE-DIP
HOSPHATE REDUCTASE
2 ALPHA CHAIN

Salmonella
enterica 		LEU A 286
GLY A 255
PHE A 209
VAL A 257
VAL A 234
ALA A 241
ALA A 193		 None
 1.47A 5zv2A-1pemA:
undetectable		 5zv2A-1pemA:
8.63
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.
6ECT_A_SAMA1300_0 3cer POSSIBLE
EXOPOLYPHOSPHATASE
-LIKE PROTEIN

Bifidobacterium
longum 		LEU A 130
GLY A 327
GLY A 331
ASP A 22
SER A 324
GLU A 159
ILE A 229		 None
None
None
SO4 A 346 (-3.0A)
None
SO4 A 344 ( 4.7A)
None
 1.44A 6ectA-3cerA:
undetectable		 6ectA-3cerA:
24.61
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.
6ECX_A_SAMA1301_0 3cer POSSIBLE
EXOPOLYPHOSPHATASE
-LIKE PROTEIN

Bifidobacterium
longum 		LEU A 130
GLY A 327
GLY A 331
ASP A 22
SER A 324
GLU A 159
ILE A 229		 None
None
None
SO4 A 346 (-3.0A)
None
SO4 A 344 ( 4.7A)
None
 1.43A 6ecxA-3cerA:
undetectable		 6ecxA-3cerA:
22.93
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.
6HQB_A_PQNA2001_0 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Pisum sativum 		TRP B 22
MET B 662
SER B 666
ARG B 668
TRP B 671
ALA B 699
LEU B 700		 CLA B1238 ( 4.0A)
CLA B9023 ( 3.3A)
PQN B5002 (-3.2A)
None
PQN B5002 ( 3.3A)
PQN B5002 (-3.2A)
PQN B5002 (-3.7A)
 0.63A 6hqbA-4rkuB:
34.8
6hqbJ-4rkuB:
undetectable		 6hqbA-4rkuB:
7.02
6hqbJ-4rkuB:
4.68
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.
6HQB_A_PQNA2001_0 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		TRP b 22
MET b 659
SER b 663
ARG b 665
TRP b 668
ALA b 696
LEU b 697		 CLA b1841 ( 4.0A)
CLA b1807 ( 3.2A)
PQN b1844 (-3.7A)
None
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.64A 6hqbA-5oy0b:
34.0
6hqbJ-5oy0b:
undetectable		 6hqbA-5oy0b:
25.45
6hqbJ-5oy0b:
16.25