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 (%)
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1B02_A_C2FA281_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
ASP A 219
LEU A 222
GLY A 223
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.43A 1b02A-2aazA:
undetectable		 1b02A-2aazA:
34.46
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1iwd ERVATAMIN B

Tabernaemontana
divaricata 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 158		 THJ A 601 (-3.6A)
THJ A 601 (-3.0A)
None
None
None
None
THJ A 601 (-4.6A)
 0.19A 1stfE-1iwdA:
37.1
1stfI-1iwdA:
undetectable		 1stfE-1iwdA:
48.18
1stfI-1iwdA:
17.67
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1m6d CATHEPSIN F

Homo sapiens 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 160
GLY A 65		 MYP A1280 (-3.2A)
MYP A1280 (-3.5A)
None
None
None
MYP A1280 ( 4.5A)
MYP A1280 (-3.1A)
 1.31A 1stfE-1m6dA:
32.5
1stfI-1m6dA:
undetectable		 1stfE-1m6dA:
42.04
1stfI-1m6dA:
17.09
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1o0e ERVATAMIN C

Tabernaemontana
divaricata 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 157		 THJ A 601 ( 3.8A)
THJ A 601 (-2.9A)
None
None
None
None
THJ A 601 (-3.8A)
 0.52A 1stfE-1o0eA:
25.6
1stfI-1o0eA:
undetectable		 1stfE-1o0eA:
49.77
1stfI-1o0eA:
18.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1pci PROCARICAIN

Carica papaya 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 160
GLY A 65		 None
 1.21A 1stfE-1pciA:
33.8
1stfI-1pciA:
undetectable		 1stfE-1pciA:
45.45
1stfI-1pciA:
12.11
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1pci PROCARICAIN

Carica papaya 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
ALA A 160		 None
 0.19A 1stfE-1pciA:
33.8
1stfI-1pciA:
undetectable		 1stfE-1pciA:
45.45
1stfI-1pciA:
12.11
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1pci PROCARICAIN

Carica papaya 		GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
ALA A 160
GLY A 84		 None
 1.04A 1stfE-1pciA:
33.8
1stfI-1pciA:
undetectable		 1stfE-1pciA:
45.45
1stfI-1pciA:
12.11
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1ppo PROTEASE OMEGA

Carica papaya 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 160
GLY A 65		 HG A 217 ( 4.7A)
None
None
None
None
None
None
 1.15A 1stfE-1ppoA:
38.3
1stfI-1ppoA:
undetectable		 1stfE-1ppoA:
67.13
1stfI-1ppoA:
17.13
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1qdq CATHEPSIN B

Bos taurus 		GLN A 23
GLY A 27
SER A 28
TRP A 30
PHE A 32
HIS A 199
ALA A 200		 074 A 254 ( 3.1A)
074 A 254 ( 3.3A)
None
None
None
074 A 254 ( 3.9A)
074 A 254 ( 4.3A)
 0.30A 1stfE-1qdqA:
27.5
1stfI-1qdqA:
undetectable		 1stfE-1qdqA:
32.20
1stfI-1qdqA:
14.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1s4v CYSTEINE
ENDOPEPTIDASE

Ricinus communis 		GLN A 20
GLY A 24
SER A 25
TRP A 27
PHE A 29
SER A 30
HIS A 162		 None
 0.26A 1stfE-1s4vA:
36.8
1stfI-1s4vA:
undetectable		 1stfE-1s4vA:
48.66
1stfI-1s4vA:
16.59
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1yal CHYMOPAPAIN

Carica papaya 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 160
GLY A 65		 None
 1.23A 1stfE-1yalA:
37.9
1stfI-1yalA:
undetectable		 1stfE-1yalA:
57.47
1stfI-1yalA:
17.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 2b1n SPE31

Pachyrhizus
erosus 		GLN A 20
GLY A 24
SER A 25
TRP A 27
PHE A 29
SER A 30
HIS A 168		 None
 0.52A 1stfE-2b1nA:
33.5
1stfI-2b1nA:
undetectable		 1stfE-2b1nA:
41.56
1stfI-2b1nA:
17.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 2fo5 CYSTEINE
PROTEINASE EP-B 2

Hordeum vulgare 		GLN A 22
GLY A 26
SER A 27
TRP A 29
PHE A 31
SER A 32
HIS A 167		 None
 0.22A 1stfE-2fo5A:
37.1
1stfI-2fo5A:
undetectable		 1stfE-2fo5A:
43.03
1stfI-2fo5A:
15.38
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 2o6x SECRETED CATHEPSIN
L 1

Fasciola hepatica 		GLN A 117
GLY A 121
SER A 122
PHE A 126
SER A 127
ALA A 261
GLY A 165		 None
 1.30A 1stfE-2o6xA:
29.0
1stfI-2o6xA:
undetectable		 1stfE-2o6xA:
30.18
1stfI-2o6xA:
14.67
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 2p7u CYSTEINE PROTEASE

Trypanosoma
brucei 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 162		 D1R A 300 (-3.0A)
D1R A 300 (-3.7A)
None
None
None
None
D1R A 300 (-4.0A)
 0.33A 1stfE-2p7uA:
32.1
1stfI-2p7uA:
undetectable		 1stfE-2p7uA:
40.09
1stfI-2p7uA:
18.04
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 2pns ERVATAMIN-C, A
PAPAIN-LIKE PLANT
CYSTEINE PROTEASE

Tabernaemontana
divaricata 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 157		 THJ A 601 (-2.1A)
THJ A 601 (-2.5A)
None
THJ A 601 (-4.8A)
None
None
THJ A 601 ( 4.7A)
 0.49A 1stfE-2pnsA:
24.5
1stfI-2pnsA:
undetectable		 1stfE-2pnsA:
49.31
1stfI-2pnsA:
17.54
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3bwk CYSTEINE PROTEASE
FALCIPAIN-3

Plasmodium
falciparum 		GLN A 45
GLY A 49
SER A 50
PHE A 54
SER A 55
ALA A 184
GLY A 91		 C1P A 300 (-3.2A)
C1P A 300 (-3.6A)
None
None
None
C1P A 300 ( 4.1A)
C1P A 300 (-3.2A)
 1.30A 1stfE-3bwkA:
28.4
1stfI-3bwkA:
undetectable		 1stfE-3bwkA:
34.92
1stfI-3bwkA:
15.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3d6s ALLERGEN DER F I

Dermatophagoides
farinae 		GLN A 29
GLY A 33
SER A 34
PHE A 38
SER A 39
ALA A 172
GLY A 74		 None
 1.24A 1stfE-3d6sA:
29.6
1stfI-3d6sA:
undetectable		 1stfE-3d6sA:
32.17
1stfI-3d6sA:
17.31
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3f75 CATHEPSIN L
PROTEASE

Toxoplasma gondii 		GLN A 25
GLY A 29
SER A 30
TRP A 32
PHE A 34
SER A 35
HIS A 167		 None
 0.25A 1stfE-3f75A:
35.7
1stfI-3f75A:
undetectable		 1stfE-3f75A:
39.91
1stfI-3f75A:
17.65
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3f75 CATHEPSIN L
PROTEASE
CATHEPSIN L
PROPEPTIDE

Toxoplasma
gondii;
Toxoplasma gondii 		GLN A 25
GLY A 29
SER A 30
TRP A 32
PHE A 34
SER A 35
GLY P 179		 None
 0.66A 1stfE-3f75A:
35.7
1stfI-3f75A:
undetectable		 1stfE-3f75A:
39.91
1stfI-3f75A:
17.65
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3hwn CATHEPSIN L1

Homo sapiens 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 163		 BD3 A 221 (-3.4A)
BD3 A 221 ( 3.9A)
None
None
None
None
BD3 A 221 (-4.6A)
 0.32A 1stfE-3hwnA:
34.1
1stfI-3hwnA:
undetectable		 1stfE-3hwnA:
34.22
1stfI-3hwnA:
17.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3k9m CATHEPSIN B

Homo sapiens 		GLN A 23
GLY A 27
SER A 28
TRP A 30
PHE A 32
HIS A 199
ALA A 200		 None
 0.48A 1stfE-3k9mA:
26.9
1stfI-3k9mA:
undetectable		 1stfE-3k9mA:
32.08
1stfI-3k9mA:
14.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3ovz CATHEPSIN K

Homo sapiens 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 163
GLY A 65		 O96 A 1 (-3.0A)
O96 A 1 (-3.0A)
None
None
None
O96 A 1 (-3.4A)
O96 A 1 (-3.0A)
 1.16A 1stfE-3ovzA:
34.3
1stfI-3ovzA:
undetectable		 1stfE-3ovzA:
43.64
1stfI-3ovzA:
16.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3p5u ACTINIDIN

Actinidia arguta 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 163
GLY A 67		 CD A 221 ( 4.2A)
None
None
None
None
None
None
 1.17A 1stfE-3p5uA:
36.9
1stfI-3p5uA:
undetectable		 1stfE-3p5uA:
48.66
1stfI-3p5uA:
16.36
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3pnr FALCIPAIN 2

Plasmodium
falciparum 		GLN A 36
GLY A 40
SER A 41
PHE A 45
SER A 46
ALA A 175
GLY A 82		 None
 1.29A 1stfE-3pnrA:
29.2
1stfI-3pnrA:
undetectable		 1stfE-3pnrA:
36.65
1stfI-3pnrA:
17.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3rvx PEPTIDASE 1

Dermatophagoides
pteronyssinus 		GLN A 28
GLY A 32
SER A 33
PHE A 37
SER A 38
ALA A 171
GLY A 73		 None
 1.12A 1stfE-3rvxA:
29.8
1stfI-3rvxA:
undetectable		 1stfE-3rvxA:
32.05
1stfI-3rvxA:
19.40
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3tnx PAPAIN

Carica papaya 		GLN A 126
GLY A 130
SER A 131
PHE A 135
SER A 136
ALA A 267
GLY A 172		 None
 1.27A 1stfE-3tnxA:
37.3
1stfI-3tnxA:
undetectable		 1stfE-3tnxA:
96.70
1stfI-3tnxA:
14.80
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 4yyq FICIN ISOFORM A

Ficus carica 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 161
GLY A 67		 None
 1.08A 1stfE-4yyqA:
36.3
1stfI-4yyqA:
undetectable		 1stfE-4yyqA:
49.09
1stfI-4yyqA:
17.67
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 4yyw FICIN ISOFORM D

Ficus carica 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 163
GLY A 67		 None
 1.21A 1stfE-4yywA:
35.9
1stfI-4yywA:
undetectable		 1stfE-4yywA:
46.36
1stfI-4yywA:
17.13
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 5a24 DIONAIN-1

Dionaea muscipula 		GLN A 20
GLY A 24
TRP A 27
PHE A 29
SER A 30
HIS A 165
ALA A 166		 E64 A1224 (-3.2A)
E64 A1224 (-3.1A)
E64 A1224 (-4.9A)
None
None
E64 A1224 (-3.8A)
E64 A1224 ( 4.0A)
 0.28A 1stfE-5a24A:
36.2
1stfI-5a24A:
undetectable		 1stfE-5a24A:
45.95
1stfI-5a24A:
16.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 5i4h CATHEPSIN L1
CATHEPSIN L1

Homo sapiens;
Homo sapiens 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS B 163		 None
 0.25A 1stfE-5i4hA:
12.2
1stfI-5i4hA:
undetectable		 1stfE-5i4hA:
31.84
1stfI-5i4hA:
21.26
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 5jt8 BLO T 1 ALLERGEN

Blomia tropicalis 		GLN A 113
GLY A 117
SER A 118
TRP A 120
PHE A 122
HIS A 263
ALA A 264		 CSO A 119 ( 3.6A)
CSO A 119 ( 3.9A)
CSO A 119 ( 3.8A)
None
None
CSO A 119 ( 4.0A)
CSO A 119 ( 3.7A)
 0.26A 1stfE-5jt8A:
27.7
1stfI-5jt8A:
undetectable		 1stfE-5jt8A:
30.94
1stfI-5jt8A:
12.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 5t6u CATHEPSIN K

Mus musculus 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 163
GLY A 65		 None
 1.16A 1stfE-5t6uA:
34.7
1stfI-5t6uA:
undetectable		 1stfE-5t6uA:
42.27
1stfI-5t6uA:
18.40
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 8pch CATHEPSIN H

Sus scrofa 		GLN A 19
GLY A 23
SER A 24
PHE A 28
SER A 29
ALA A 160
GLY A 65		 None
 1.26A 1stfE-8pchA:
32.4
1stfI-8pchA:
undetectable		 1stfE-8pchA:
40.44
1stfI-8pchA:
20.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 8pch CATHEPSIN H

Sus scrofa 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
ALA A 160		 None
 0.41A 1stfE-8pchA:
32.4
1stfI-8pchA:
undetectable		 1stfE-8pchA:
40.44
1stfI-8pchA:
20.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1TLS_A_C2FA266_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.29A 1tlsA-2aazA:
undetectable		 1tlsA-2aazA:
43.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1TLS_B_C2FB266_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.32A 1tlsB-2aazA:
undetectable		 1tlsB-2aazA:
43.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1TSN_A_C2FA266_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.27A 1tsnA-2aazA:
undetectable		 1tsnA-2aazA:
43.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1V54_P_CHDP4271_0 5iy5 CYTOCHROME C
OXIDASE SUBUNIT 3

Bos taurus 		ARG C 156
LYS C 157
LEU C 160
GLN C 161
PHE C 164
PHE C 219
LEU C 223		 CHD C 307 (-4.0A)
None
CHD C 307 ( 3.9A)
CHD C 307 (-4.3A)
CHD C 307 (-3.9A)
None
None
 0.52A 1v54P-5iy5C:
37.4
1v54W-5iy5C:
undetectable		 1v54P-5iy5C:
100.00
1v54W-5iy5C:
10.36
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2DYR_P_CHDP1271_0 5iy5 CYTOCHROME C
OXIDASE SUBUNIT 3

Bos taurus 		ARG C 156
LYS C 157
LEU C 160
GLN C 161
PHE C 164
PHE C 219
LEU C 223		 CHD C 307 (-4.0A)
None
CHD C 307 ( 3.9A)
CHD C 307 (-4.3A)
CHD C 307 (-3.9A)
None
None
 0.51A 2dyrP-5iy5C:
37.3
2dyrW-5iy5C:
undetectable		 2dyrP-5iy5C:
100.00
2dyrW-5iy5C:
10.36
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2EIK_P_CHDP1271_0 5iy5 CYTOCHROME C
OXIDASE SUBUNIT 3

Bos taurus 		ARG C 156
LYS C 157
LEU C 160
GLN C 161
PHE C 164
PHE C 219
LEU C 223		 CHD C 307 (-4.0A)
None
CHD C 307 ( 3.9A)
CHD C 307 (-4.3A)
CHD C 307 (-3.9A)
None
None
 0.52A 2eikP-5iy5C:
37.3
2eikW-5iy5C:
undetectable		 2eikP-5iy5C:
100.00
2eikW-5iy5C:
10.36
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2KCE_A_D16A566_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
TRP A 101
LEU A 184
ASP A 219
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.2A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.34A 2kceA-2aazA:
undetectable		 2kceA-2aazA:
43.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2KCE_B_D16B568_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		TRP A 101
LEU A 184
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.57A 2kceB-2aazA:
undetectable		 2kceB-2aazA:
43.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2OK6_D_BEZD2002_0 2i0s AROMATIC AMINE
DEHYDROGENASE

Alcaligenes
faecalis 		PHE A 97
LEU A 100
PHE A 123
ASN A 124
GLN A 177
GLY A 178
LEU A 179		 None
 0.09A 2ok6B-2i0sA:
63.8
2ok6D-2i0sA:
undetectable		 2ok6B-2i0sA:
100.00
2ok6D-2i0sA:
15.30
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2OK6_H_BEZH2001_0 2i0s AROMATIC AMINE
DEHYDROGENASE

Alcaligenes
faecalis 		PHE A 97
LEU A 100
PHE A 123
ASN A 124
GLN A 177
GLY A 178
LEU A 179		 None
 0.08A 2ok6A-2i0sA:
65.2
2ok6H-2i0sA:
undetectable		 2ok6A-2i0sA:
100.00
2ok6H-2i0sA:
15.30
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2RIW_A_T44A1395_1 2xn6 THYROXINE-BINDING
GLOBULIN

Homo sapiens 		ALA A 27
GLN A 238
LEU A 246
LEU A 248
LEU A 269
LYS A 270
ASN A 273		 T44 A1370 ( 3.9A)
T44 A1370 (-3.3A)
T44 A1370 (-4.6A)
None
T44 A1370 (-4.0A)
T44 A1370 (-4.8A)
T44 A1370 ( 3.3A)
 0.31A 2riwA-2xn6A:
54.1
2riwB-2xn6A:
undetectable		 2riwA-2xn6A:
97.97
2riwB-2xn6A:
7.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2TSR_C_D16C509_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
TRP A 101
ASP A 219
LEU A 222
GLY A 223
TYR A 259		 CB3 A2351 (-3.2A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.76A 2tsrC-2aazA:
undetectable		 2tsrC-2aazA:
59.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2TSR_C_D16C509_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
GLU A 79
ILE A 100
TRP A 101
ASP A 219
GLY A 223
TYR A 259		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.2A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.80A 2tsrC-2aazA:
undetectable		 2tsrC-2aazA:
59.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2TSR_D_D16D609_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.97A 2tsrD-2aazA:
undetectable		 2tsrD-2aazA:
59.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2TSR_D_D16D609_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
TRP A 101
ASP A 219
LEU A 222
GLY A 223
TYR A 259		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.77A 2tsrD-2aazA:
undetectable		 2tsrD-2aazA:
59.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2XN7_A_T44A1355_1 2xn6 THYROXINE-BINDING
GLOBULIN

Homo sapiens 		ALA A 27
GLN A 238
LEU A 246
LEU A 248
SER A 266
LEU A 269
ASN A 273		 T44 A1370 ( 3.9A)
T44 A1370 (-3.3A)
T44 A1370 (-4.6A)
None
T44 A1370 ( 4.1A)
T44 A1370 (-4.0A)
T44 A1370 ( 3.3A)
 0.33A 2xn7A-2xn6A:
53.8
2xn7B-2xn6A:
undetectable		 2xn7A-2xn6A:
99.71
2xn7B-2xn6A:
6.91
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3AG4_C_CHDC271_0 5iy5 CYTOCHROME C
OXIDASE SUBUNIT 3

Bos taurus 		ARG C 156
LEU C 160
GLN C 161
PHE C 164
PHE C 219
LEU C 223
PHE C 225		 CHD C 307 (-4.0A)
CHD C 307 ( 3.9A)
CHD C 307 (-4.3A)
CHD C 307 (-3.9A)
None
None
None
 0.38A 3ag4C-5iy5C:
37.3
3ag4J-5iy5C:
undetectable		 3ag4C-5iy5C:
100.00
3ag4J-5iy5C:
10.36
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3VRJ_A_1KXA301_1 1ed3 CLASS I MAJOR
HISTOCOMPATIBILITY
ANTIGEN RT1-AA

Rattus norvegicus 		TYR A 9
TYR A 74
ILE A 95
TYR A 99
TYR A 123
ILE A 124
TRP A 147		 None
 0.51A 3vrjA-1ed3A:
34.2
3vrjC-1ed3A:
undetectable		 3vrjA-1ed3A:
74.55
3vrjC-1ed3A:
4.44
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3VRJ_A_1KXA301_1 1nez H-2 CLASS I
HISTOCOMPATIBILITY
ANTIGEN, TLA(C)
ALPHA CHAIN

Mus musculus 		TYR A 9
ILE A 95
VAL A 97
TYR A 99
TYR A 123
ILE A 124
TRP A 147		 None
 0.51A 3vrjA-1nezA:
28.4
3vrjC-1nezA:
undetectable		 3vrjA-1nezA:
66.79
3vrjC-1nezA:
3.83
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3VRJ_A_1KXA301_1 3jts MHC CLASS I
MAMU-A*02

Macaca mulatta 		TYR A 9
ILE A 95
TYR A 99
SER A 116
TYR A 123
ILE A 124
TRP A 147		 None
 0.77A 3vrjA-3jtsA:
32.8
3vrjC-3jtsA:
undetectable		 3vrjA-3jtsA:
86.96
3vrjC-3jtsA:
23.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3VRJ_A_1KXA301_1 3rwg MAJOR
HISTOCOMPATIBILITY
COMPLEX CLASS I

Macaca mulatta 		TYR A 9
ILE A 95
TYR A 99
SER A 116
TYR A 123
ILE A 124
TRP A 147		 None
 0.40A 3vrjA-3rwgA:
34.0
3vrjC-3rwgA:
undetectable		 3vrjA-3rwgA:
85.51
3vrjC-3rwgA:
5.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3VRJ_A_1KXA301_1 5f1n MHC CLASS I
ANTIGEN

Canis lupus 		TYR A 9
TYR A 74
ILE A 95
TYR A 99
TYR A 123
ILE A 124
TRP A 147		 None
 0.29A 3vrjA-5f1nA:
33.8
3vrjC-5f1nA:
undetectable		 3vrjA-5f1nA:
80.73
3vrjC-5f1nA:
3.66
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4BB2_B_STRB1384_1 2v95 CORTICOSTEROID-BIN
DING GLOBULIN

Rattus norvegicus 		ALA A 13
GLN A 224
THR A 232
PHE A 234
ARG A 252
ILE A 255
TRP A 362		 HCY A1375 (-3.6A)
HCY A1375 (-3.5A)
HCY A1375 ( 4.2A)
HCY A1375 (-4.8A)
HCY A1375 (-4.9A)
None
HCY A1375 (-3.8A)
 0.59A 4bb2A-2v95A:
30.2
4bb2B-2v95A:
undetectable		 4bb2A-2v95A:
56.80
4bb2B-2v95A:
5.95
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4EB4_A_D16A402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.88A 4eb4A-2aazA:
undetectable		 4eb4A-2aazA:
59.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4EB4_A_D16A402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
ASP A 219
GLY A 223
ASN A 227
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.52A 4eb4A-2aazA:
undetectable		 4eb4A-2aazA:
59.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4EB4_A_D16A402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
ASP A 219
LEU A 222
GLY A 223
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.60A 4eb4A-2aazA:
undetectable		 4eb4A-2aazA:
59.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4EB4_A_D16A402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
ASP A 219
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.93A 4eb4A-2aazA:
undetectable		 4eb4A-2aazA:
59.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4EB4_A_D16A402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
TRP A 101
ASP A 219
GLY A 223
TYR A 259
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.61A 4eb4A-2aazA:
undetectable		 4eb4A-2aazA:
59.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4EB4_B_D16B402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
ASP A 219
GLY A 223
ASN A 227
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.51A 4eb4B-2aazA:
undetectable		 4eb4B-2aazA:
59.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FE1_A_PQNA846_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)
 0.53A 4fe1A-4rkuB:
35.5
4fe1J-4rkuB:
undetectable		 4fe1A-4rkuB:
42.88
4fe1J-4rkuB:
4.23
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FE1_A_PQNA846_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1
PHOTOSYSTEM I
REACTION CENTER
SUBUNIT IX

Cyanidioschyzon
merolae 		MET A 681
PHE A 682
ARG A 687
TRP A 690
ALA A 714
LEU A 715
ALA J 14		 PQN A2001 ( 3.3A)
PQN A2001 (-4.3A)
None
PQN A2001 ( 3.2A)
PQN A2001 (-3.2A)
PQN A2001 (-3.7A)
PQN A2001 ( 4.0A)
 0.79A 4fe1A-6fosA:
47.0
4fe1J-6fosA:
undetectable		 4fe1A-6fosA:
81.25
4fe1J-6fosA:
18.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FE1_A_PQNA846_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1
PHOTOSYSTEM I
REACTION CENTER
SUBUNIT IX

Cyanidioschyzon
merolae 		MET A 681
PHE A 682
TRP A 690
ALA A 714
LEU A 715
GLY A 720
ALA J 14		 PQN A2001 ( 3.3A)
PQN A2001 (-4.3A)
PQN A2001 ( 3.2A)
PQN A2001 (-3.2A)
PQN A2001 (-3.7A)
None
PQN A2001 ( 4.0A)
 0.59A 4fe1A-6fosA:
47.0
4fe1J-6fosA:
undetectable		 4fe1A-6fosA:
81.25
4fe1J-6fosA:
18.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FE1_A_PQNA846_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1
PHOTOSYSTEM I
REACTION CENTER
SUBUNIT IX

Cyanidioschyzon
merolae 		MET A 681
SER A 685
ARG A 687
TRP A 690
ALA A 714
LEU A 715
ALA J 14		 PQN A2001 ( 3.3A)
PQN A2001 (-4.4A)
None
PQN A2001 ( 3.2A)
PQN A2001 (-3.2A)
PQN A2001 (-3.7A)
PQN A2001 ( 4.0A)
 1.02A 4fe1A-6fosA:
47.0
4fe1J-6fosA:
undetectable		 4fe1A-6fosA:
81.25
4fe1J-6fosA:
18.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOG_C_C2FC302_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
ASP A 219
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.42A 4fogC-2aazA:
undetectable		 4fogC-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_H_D16H301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
TRP A 101
ASP A 219
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.2A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.25A 4foxH-2aazA:
undetectable		 4foxH-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4HBF_A_DXCA75_0 4hc3 PPCA

Geobacter
sulfurreducens 		ILE A 4
LEU A 6
LYS A 37
PHE A 41
MET A 45
LYS A 49
GLY A 50		 HEM A 72 (-4.4A)
HEM A 74 ( 3.7A)
DXC A 75 ( 2.6A)
DXC A 75 ( 4.3A)
DXC A 75 (-4.2A)
DXC A 75 ( 4.1A)
DXC A 75 ( 3.7A)
 0.20A 4hbfA-4hc3A:
undetectable		 4hbfA-4hc3A:
98.59
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4K38_A_SAMA504_0 4k37 ANAEROBIC
SULFATASE-MATURATI
NG ENZYME

Clostridium
perfringens 		TYR A 21
GLN A 98
GLU A 67
ARG A 134
VAL A 165
ILE A 192
LEU A 195		 SAM A 504 (-4.6A)
SAM A 504 (-4.4A)
SAM A 504 (-4.1A)
SAM A 504 ( 3.5A)
SAM A 504 (-4.7A)
SAM A 504 (-4.0A)
SAM A 504 (-4.1A)
 1.32A 4k38A-4k37A:
60.5
4k38D-4k37A:
undetectable		 4k38A-4k37A:
100.00
4k38D-4k37A:
5.22
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4K38_A_SAMA504_0 4k37 ANAEROBIC
SULFATASE-MATURATI
NG ENZYME

Clostridium
perfringens 		TYR A 21
GLU A 67
GLN A 98
LEU A 163
VAL A 165
ILE A 192
LEU A 195		 SAM A 504 (-4.6A)
SAM A 504 (-4.1A)
SAM A 504 (-4.4A)
SAM A 504 (-3.8A)
SAM A 504 (-4.7A)
SAM A 504 (-4.0A)
SAM A 504 (-4.1A)
 1.12A 4k38A-4k37A:
60.5
4k38D-4k37A:
undetectable		 4k38A-4k37A:
100.00
4k38D-4k37A:
5.22
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4KT0_A_PQNA2001_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)
 0.54A 4kt0A-4rkuB:
34.9
4kt0J-4rkuB:
undetectable		 4kt0A-4rkuB:
42.75
4kt0J-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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4MWZ_B_CQAB303_0 4mwz PHOSPHOETHANOLAMIN
E
N-METHYLTRANSFERAS
E, PUTATIVE

Plasmodium vivax 		GLY A 29
GLY A 36
ILE A 39
GLU A 209
LEU A 210
GLU A 214
LYS A 217		 None
 0.36A 4mwzB-4mwzA:
undetectable		 4mwzB-4mwzA:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 1dr6 DIHYDROFOLATE
REDUCTASE

Gallus gallus 		ILE A 7
ALA A 9
PHE A 34
THR A 56
ILE A 60
LEU A 67
TYR A 121		 HBI A 198 (-4.1A)
HBI A 198 ( 3.6A)
HBI A 198 (-4.1A)
NAP A 191 (-3.5A)
None
None
None
 0.69A 4pssA-1dr6A:
undetectable		 4pssA-1dr6A:
33.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 1u70 DIHYDROFOLATE
REDUCTASE

Mus musculus 		ILE A 7
ALA A 9
PHE A 34
THR A 56
ILE A 60
LEU A 67
TYR A 121		 MTX A 187 (-3.8A)
NDP A 188 (-3.6A)
MTX A 187 (-4.3A)
NDP A 188 (-3.9A)
MTX A 187 ( 4.2A)
MTX A 187 ( 4.5A)
None
 0.62A 4pssA-1u70A:
undetectable		 4pssA-1u70A:
33.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 1u71 DIHYDROFOLATE
REDUCTASE

Homo sapiens 		ILE A 7
ALA A 9
PHE A 34
THR A 56
ILE A 60
LEU A 67
TYR A 121		 MXA A 187 (-4.5A)
MXA A 187 (-3.6A)
MXA A 187 (-3.9A)
SO4 A 188 (-3.5A)
MXA A 187 ( 4.7A)
None
None
 0.52A 4pssA-1u71A:
undetectable		 4pssA-1u71A:
32.45
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 2w3w DIHYDROFOLATE
REDUCTASE

Mycobacterium
avium 		ALA A 11
LEU A 32
PHE A 35
THR A 50
LEU A 61
ILE A 102
TYR A 108		 VG9 A1168 ( 3.8A)
VG9 A1168 (-4.7A)
VG9 A1168 (-3.9A)
NDP A1169 (-3.4A)
VG9 A1168 ( 4.4A)
VG9 A1168 ( 4.2A)
None
 0.41A 4pssA-2w3wA:
undetectable		 4pssA-2w3wA:
34.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

Staphylococcus
aureus 		ILE A 5
ALA A 7
LEU A 28
THR A 46
ILE A 50
LEU A 54
TYR A 98		 TOP A1160 (-4.2A)
TOP A1160 ( 3.6A)
TOP A1160 ( 4.6A)
NDP A1159 (-3.3A)
TOP A1160 (-4.4A)
None
None
 0.42A 4pssA-2w9sA:
undetectable		 4pssA-2w9sA:
38.51
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 1u70 DIHYDROFOLATE
REDUCTASE

Mus musculus 		ALA A 9
PHE A 34
THR A 56
ILE A 60
LEU A 67
TYR A 121
THR A 136		 NDP A 188 (-3.6A)
MTX A 187 (-4.3A)
NDP A 188 (-3.9A)
MTX A 187 ( 4.2A)
MTX A 187 ( 4.5A)
None
MTX A 187 (-4.4A)
 0.66A 4pstA-1u70A:
undetectable		 4pstA-1u70A:
33.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 1u71 DIHYDROFOLATE
REDUCTASE

Homo sapiens 		ALA A 9
PHE A 34
THR A 56
ILE A 60
LEU A 67
TYR A 121
THR A 136		 MXA A 187 (-3.6A)
MXA A 187 (-3.9A)
SO4 A 188 (-3.5A)
MXA A 187 ( 4.7A)
None
None
MXA A 187 (-4.3A)
 0.59A 4pstA-1u71A:
undetectable		 4pstA-1u71A:
32.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 2qk8 DIHYDROFOLATE
REDUCTASE

Bacillus
anthracis 		ALA A 8
LEU A 29
LYS A 33
ILE A 51
LEU A 55
TYR A 102
THR A 115		 MTX A 200 ( 3.4A)
MTX A 200 ( 4.3A)
MTX A 200 ( 4.1A)
MTX A 200 ( 4.2A)
MTX A 200 ( 4.1A)
None
MTX A 200 ( 4.4A)
 0.61A 4pstA-2qk8A:
undetectable		 4pstA-2qk8A:
40.99
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 3i8a DIHYDROFOLATE
REDUCTASE

Staphylococcus
aureus 		ALA X 7
LEU X 28
THR X 46
ILE X 50
LEU X 54
TYR X 98
THR X 111		 N22 X 219 ( 3.6A)
N22 X 219 (-4.4A)
NDP X 207 (-3.2A)
N22 X 219 (-4.6A)
None
None
N22 X 219 (-4.4A)
 0.59A 4pstA-3i8aX:
undetectable		 4pstA-3i8aX:
37.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 3i8a DIHYDROFOLATE
REDUCTASE

Staphylococcus
aureus 		ALA X 7
LYS X 32
THR X 46
ILE X 50
LEU X 54
TYR X 98
THR X 111		 N22 X 219 ( 3.6A)
None
NDP X 207 (-3.2A)
N22 X 219 (-4.6A)
None
None
N22 X 219 (-4.4A)
 0.62A 4pstA-3i8aX:
undetectable		 4pstA-3i8aX:
37.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 3ix9 DIHYDROFOLATE
REDUCTASE

Streptococcus
pneumoniae 		ALA A 10
LEU A 31
PHE A 34
LYS A 35
THR A 49
LEU A 58
THR A 119		 MTX A 200 (-3.8A)
MTX A 200 ( 4.1A)
MTX A 200 (-4.4A)
MTX A 200 (-4.1A)
NDP A 193 (-3.4A)
MTX A 200 ( 4.0A)
MTX A 200 ( 4.5A)
 0.58A 4pstA-3ix9A:
undetectable		 4pstA-3ix9A:
35.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 4m2x DIHYDROFOLATE
REDUCTASE

Mycobacterium
tuberculosis 		ALA A 7
PHE A 31
THR A 46
LEU A 57
ILE A 94
TYR A 100
THR A 113		 TMQ A 202 ( 3.5A)
TMQ A 202 (-4.0A)
NDP A 201 (-3.4A)
None
TMQ A 202 ( 3.8A)
None
TMQ A 202 (-4.2A)
 0.30A 4pstA-4m2xA:
undetectable		 4pstA-4m2xA:
35.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4Y28_A_PQNA5001_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)
 0.49A 4y28A-4rkuB:
34.8
4y28J-4rkuB:
undetectable		 4y28A-4rkuB:
43.95
4y28J-4rkuB:
4.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4Y28_A_PQNA5001_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Cyanidioschyzon
merolae 		MET A 681
PHE A 682
ARG A 687
TRP A 690
ALA A 714
LEU A 715
GLY A 720		 PQN A2001 ( 3.3A)
PQN A2001 (-4.3A)
None
PQN A2001 ( 3.2A)
PQN A2001 (-3.2A)
PQN A2001 (-3.7A)
None
 0.76A 4y28A-6fosA:
42.8
4y28J-6fosA:
undetectable		 4y28A-6fosA:
81.25
4y28J-6fosA:
21.62
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4Y28_A_PQNA5001_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Cyanidioschyzon
merolae 		MET A 681
PHE A 682
SER A 685
ARG A 687
TRP A 690
ALA A 714
LEU A 715		 PQN A2001 ( 3.3A)
PQN A2001 (-4.3A)
PQN A2001 (-4.4A)
None
PQN A2001 ( 3.2A)
PQN A2001 (-3.2A)
PQN A2001 (-3.7A)
 0.87A 4y28A-6fosA:
42.8
4y28J-6fosA:
undetectable		 4y28A-6fosA:
81.25
4y28J-6fosA:
21.62
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5LUR_A_STRA201_1 2c4i AVIDIN

Gallus gallus 		TYR A 112
TRP A 15
PHE A 17
THR A 22
PHE A 24
TRP A 42
ASN A 63		 BTN A1274 (-4.5A)
BTN A1274 (-3.6A)
BTN A1274 (-4.6A)
BTN A1274 (-3.3A)
None
BTN A1274 (-3.3A)
BTN A1274 (-3.2A)
 0.36A 5lurA-2c4iA:
0.0		 5lurA-2c4iA:
42.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5n5n TUBULIN BETA CHAIN

Homo sapiens 		ASP B 26
GLU B 27
LEU B 217
THR B 276
GLN B 281
GLY B 370
LEU B 371		 None
 1.22A 5m50E-5n5nB:
undetectable		 5m50E-5n5nB:
97.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5n5n TUBULIN BETA CHAIN

Homo sapiens 		ASP B 26
LEU B 217
SER B 236
THR B 276
GLN B 281
GLY B 370
LEU B 371		 None
 1.16A 5m50E-5n5nB:
undetectable		 5m50E-5n5nB:
97.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5n5n TUBULIN BETA CHAIN

Homo sapiens 		VAL B 23
ASP B 26
GLU B 27
LEU B 217
HIS B 229
GLN B 281
GLY B 370		 None
 1.04A 5m50E-5n5nB:
undetectable		 5m50E-5n5nB:
97.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5n5n TUBULIN BETA CHAIN

Homo sapiens 		VAL B 23
ASP B 26
GLU B 27
LEU B 217
THR B 276
GLN B 281
GLY B 370		 None
 1.11A 5m50E-5n5nB:
undetectable		 5m50E-5n5nB:
97.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5n5n TUBULIN BETA CHAIN

Homo sapiens 		VAL B 23
ASP B 26
LEU B 217
HIS B 229
SER B 236
GLN B 281
GLY B 370		 None
 0.98A 5m50E-5n5nB:
undetectable		 5m50E-5n5nB:
97.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5n5n TUBULIN BETA CHAIN

Homo sapiens 		VAL B 23
ASP B 26
LEU B 217
SER B 236
THR B 276
GLN B 281
GLY B 370		 None
 1.03A 5m50E-5n5nB:
undetectable		 5m50E-5n5nB:
97.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5M50_E_TA1E502_1 5w3j TUBULIN BETA CHAIN

Saccharomyces
cerevisiae 		VAL B 23
ASP B 26
SER B 234
THR B 274
GLN B 279
ARG B 318
GLY B 360		 TA1 B 502 (-3.9A)
TA1 B 502 (-4.1A)
TA1 B 502 ( 4.9A)
TA1 B 502 (-4.7A)
TA1 B 502 ( 4.3A)
None
TA1 B 502 (-3.6A)
 1.03A 5m50E-5w3jB:
undetectable		 5m50E-5w3jB:
77.31
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5OY0_1_PQN1842_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)
 0.76A 5oy01-6fosB:
27.7
5oy07-6fosB:
undetectable		 5oy01-6fosB:
33.33
5oy07-6fosB:
14.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5T7B_A_IPHA902_0 5vm9 PROTEIN
ARGONAUTE-3

Homo sapiens 		LEU A 651
TYR A 655
LYS A 661
PRO A 662
LEU A 695
GLU A 696
TYR A 699		 None
 0.78A 5t7bA-5vm9A:
undetectable		 5t7bA-5vm9A:
79.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X66_A_MTXA402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
ASP A 219
LEU A 222
GLY A 223
ASN A 227
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.58A 5x66A-2aazA:
undetectable
5x66B-2aazA:
undetectable		 5x66A-2aazA:
61.84
5x66B-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X66_A_MTXA402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
ASP A 219
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 1.06A 5x66A-2aazA:
undetectable
5x66B-2aazA:
undetectable		 5x66A-2aazA:
61.84
5x66B-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X66_A_MTXA402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
ASP A 219
LEU A 222
GLY A 223
TYR A 259
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.69A 5x66A-2aazA:
undetectable
5x66B-2aazA:
undetectable		 5x66A-2aazA:
61.84
5x66B-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X66_C_MTXC402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
ASP A 219
LEU A 222
GLY A 223
ASN A 227
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.56A 5x66C-2aazA:
undetectable		 5x66C-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X66_D_MTXD402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
ASP A 219
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 1.02A 5x66D-2aazA:
undetectable		 5x66D-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X66_F_MTXF402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
ASP A 219
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 1.03A 5x66F-2aazA:
undetectable		 5x66F-2aazA:
61.84
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5ZJI_A_PQNA844_1 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Cyanidioschyzon
merolae 		MET A 681
SER A 685
GLY A 686
ARG A 687
TRP A 690
ILE A 694
ALA A 714		 PQN A2001 ( 3.3A)
PQN A2001 (-4.4A)
PQN A2001 ( 3.9A)
None
PQN A2001 ( 3.2A)
None
PQN A2001 (-3.2A)
 0.80A 5zjiA-6fosA:
47.3
5zjiJ-6fosA:
undetectable		 5zjiA-6fosA:
78.87
5zjiJ-6fosA:
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.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6EMU_C_SAMC301_0 5a7y TRNA
(ADENINE(9)-N1)-ME
THYLTRANSFERASE

Sulfolobus
acidocaldarius 		LEU A 158
PRO A 160
ILE A 179
GLY A 180
ILE A 209
VAL A 218
ILE A 225		 SAH A1291 (-4.0A)
SAH A1291 (-3.8A)
SAH A1291 (-4.3A)
SAH A1291 (-3.7A)
SAH A1291 (-4.0A)
SAH A1291 (-4.6A)
SAH A1291 (-4.3A)
 0.38A 6emuC-5a7yA:
undetectable		 6emuC-5a7yA:
32.08
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F5U_A_CQNA610_1 5ken EBOLA SURFACE
GLYCOPROTEIN, GP1
EBOLA SURFACE
GLYCOPROTEIN, GP2

Zaire ebolavirus 		ARG A 64
VAL A 66
LEU A 184
LEU A 186
THR B 519
MET B 548
LEU B 558		 None
 1.24A 6f5uA-5kenA:
23.7
6f5uB-5kenA:
undetectable		 6f5uA-5kenA:
98.67
6f5uB-5kenA:
15.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F5U_A_CQNA610_1 5ken EBOLA SURFACE
GLYCOPROTEIN, GP1
EBOLA SURFACE
GLYCOPROTEIN, GP2

Zaire ebolavirus 		ARG A 64
VAL A 66
LEU A 184
LEU A 186
TYR B 517
THR B 519
LEU B 558		 None
 1.01A 6f5uA-5kenA:
23.7
6f5uB-5kenA:
undetectable		 6f5uA-5kenA:
98.67
6f5uB-5kenA:
15.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F6I_A_8PRA509_1 6f5u ENVELOPE
GLYCOPROTEIN,ENVEL
OPE
GLYCOPROTEIN,GP1

Zaire ebolavirus 		ARG A 64
VAL A 66
LEU A 68
GLU A 100
ALA A 101
GLY A 102
LEU A 186		 CQN A 610 (-3.8A)
CQN A 610 (-4.0A)
None
None
CQN A 610 (-3.4A)
CQN A 610 ( 4.5A)
None
 0.39A 6f6iA-6f5uA:
37.1
6f6iB-6f5uA:
undetectable		 6f6iA-6f5uA:
100.00
6f6iB-6f5uA:
10.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F6I_A_8PRA509_1 6f6s ENVELOPE
GLYCOPROTEIN,ENVEL
OPE
GLYCOPROTEIN,GP1

Zaire ebolavirus 		ARG A 64
VAL A 66
LEU A 68
GLU A 100
ALA A 101
GLY A 102
LEU A 186		 CXQ A 507 (-3.6A)
None
None
None
CXQ A 507 (-3.6A)
None
None
 0.27A 6f6iA-6f6sA:
36.2
6f6iB-6f6sA:
undetectable		 6f6iA-6f6sA:
100.00
6f6iB-6f6sA:
10.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0G_E_Y70E502_0 5hxb EUKARYOTIC PEPTIDE
CHAIN RELEASE
FACTOR GTP-BINDING
SUBUNIT ERF3A
PROTEIN CEREBLON

Homo sapiens;
Homo sapiens 		PRO Z 352
HIS Z 353
GLU Z 377
HIS Z 378
SER Z 379
TRP Z 386
GLN X 534		 85C Z 502 (-4.4A)
85C Z 502 (-3.9A)
85C Z 502 (-3.2A)
85C Z 502 (-3.8A)
85C Z 502 (-3.2A)
85C Z 502 (-3.4A)
85C Z 502 ( 4.0A)
 1.26A 6h0gE-5hxbZ:
51.7
6h0gF-5hxbZ:
undetectable		 6h0gE-5hxbZ:
62.90
6h0gF-5hxbZ:
10.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6HQB_A_PQNA2001_0 6fos PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Cyanidioschyzon
merolae 		TRP B 22
MET B 660
SER B 664
ARG B 666
TRP B 669
ALA B 697
LEU B 698		 None
PQN B2002 ( 3.2A)
CLA B1023 (-4.5A)
None
PQN B2002 (-3.3A)
PQN B2002 (-3.1A)
PQN B2002 (-3.6A)
 0.84A 6hqbA-6fosB:
28.4
6hqbJ-6fosB:
undetectable		 6hqbA-6fosB:
47.92
6hqbJ-6fosB:
14.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6HU9_N_PCFN606_0 3h1l CYTOCHROME B

Gallus gallus 		TRP C 31
PHE C 96
TYR C 104
TYR C 105
THR C 315
VAL C 330
TYR C 359		 PEE C2007 ( 3.1A)
PEE C2007 (-3.9A)
PEE C2007 (-3.5A)
PEE C2007 ( 4.3A)
None
PEE C2007 ( 4.7A)
None
 1.42A 6hu9N-3h1lC:
undetectable		 6hu9N-3h1lC:
52.82
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6HU9_N_PCFN606_0 3h1l CYTOCHROME B

Gallus gallus 		TRP C 31
PHE C 96
TYR C 104
TYR C 105
THR C 317
VAL C 330
TYR C 359		 PEE C2007 ( 3.1A)
PEE C2007 (-3.9A)
PEE C2007 (-3.5A)
PEE C2007 ( 4.3A)
PEE C2007 (-3.3A)
PEE C2007 ( 4.7A)
None
 0.43A 6hu9N-3h1lC:
undetectable		 6hu9N-3h1lC:
52.82
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6QXS_D_FOZD403_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
ASP A 219
LEU A 222
GLY A 223
ASN A 227		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
 0.50A 6qxsD-2aazA:
undetectable		 6qxsD-2aazA:
41.01