Potential binding sites containing eight 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.
1AXW_A_MTXA732_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
LEU A 184
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.28A 1axwA-2aazA:
undetectable		 1axwA-2aazA:
43.53
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1AXW_B_MTXB733_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.45A 1axwB-2aazA:
undetectable		 1axwB-2aazA:
43.53
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 1icf PROTEIN (CATHEPSIN
L: HEAVY CHAIN)
PROTEIN (INVARIANT
CHAIN)

Homo sapiens;
Homo sapiens 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 163
GLY I 210		 None
 0.37A 1stfE-1icfA:
23.7
1stfI-1icfA:
undetectable		 1stfE-1icfA:
36.67
1stfI-1icfA:
18.44
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
TRP A 26
PHE A 28
SER A 29
HIS A 159
ALA A 160		 MYP A1280 (-3.2A)
MYP A1280 (-3.5A)
None
MYP A1280 (-4.9A)
None
None
MYP A1280 (-3.6A)
MYP A1280 ( 4.5A)
 0.46A 1stfE-1m6dA:
32.5
1stfI-1m6dA:
undetectable		 1stfE-1m6dA:
42.04
1stfI-1m6dA:
17.09
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
TRP A 26
PHE A 28
SER A 29
HIS A 159
ALA A 160		 HG A 217 ( 4.7A)
None
None
None
None
None
HG A 217 ( 3.6A)
None
 0.37A 1stfE-1ppoA:
38.3
1stfI-1ppoA:
undetectable		 1stfE-1ppoA:
67.13
1stfI-1ppoA:
17.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1STF_E_CCSE25_0 1xkg MAJOR MITE FECAL
ALLERGEN DER P 1

Dermatophagoides
pteronyssinus 		GLN A 108
GLY A 112
SER A 113
TRP A 115
PHE A 117
SER A 118
HIS A 250
ALA A 251		 None
GOL A 602 ( 4.9A)
None
None
SO4 A 501 (-4.7A)
None
None
GOL A 602 (-3.9A)
 0.52A 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
TRP A 26
PHE A 28
SER A 29
HIS A 159
ALA A 160		 None
 0.49A 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 2o6x SECRETED CATHEPSIN
L 1

Fasciola hepatica 		GLN A 117
GLY A 121
SER A 122
TRP A 124
PHE A 126
SER A 127
HIS A 260
ALA A 261		 None
 0.46A 1stfE-2o6xA:
29.0
1stfI-2o6xA:
undetectable		 1stfE-2o6xA:
30.18
1stfI-2o6xA:
14.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1STF_E_CCSE25_0 2pbh PROCATHEPSIN B

Homo sapiens 		GLN A 23
GLY A 27
SER A 28
TRP A 30
PHE A 32
HIS A 199
ALA A 200
GLY A 43		 None
 0.54A 1stfE-2pbhA:
24.8
1stfI-2pbhA:
undetectable		 1stfE-2pbhA:
28.05
1stfI-2pbhA:
14.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3bwk CYSTEINE PROTEASE
FALCIPAIN-3

Plasmodium
falciparum 		GLN A 45
GLY A 49
SER A 50
TRP A 52
PHE A 54
SER A 55
HIS A 183
ALA A 184		 C1P A 300 (-3.2A)
C1P A 300 (-3.6A)
None
None
None
None
C1P A 300 (-3.7A)
C1P A 300 ( 4.1A)
 0.29A 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
TRP A 36
PHE A 38
SER A 39
HIS A 171
ALA A 172		 None
 0.30A 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 3ovz CATHEPSIN K

Homo sapiens 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 162
ALA A 163		 O96 A 1 (-3.0A)
O96 A 1 (-3.0A)
None
None
None
None
O96 A 1 (-3.4A)
O96 A 1 (-3.4A)
 0.36A 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
TRP A 26
PHE A 28
SER A 29
HIS A 162
ALA A 163		 CD A 221 ( 4.2A)
None
None
None
None
None
CD A 221 (-3.3A)
None
 0.39A 1stfE-3p5uA:
36.9
1stfI-3p5uA:
undetectable		 1stfE-3p5uA:
48.66
1stfI-3p5uA:
16.36
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.
1STF_E_CCSE25_0 3qt4 CATHEPSIN-L-LIKE
MIDGUT CYSTEINE
PROTEINASE

Tenebrio molitor 		GLN A 116
GLY A 120
SER A 121
TRP A 123
PHE A 125
SER A 126
HIS A 259
GLY A 77		 PO4 A 401 (-3.5A)
PO4 A 401 (-3.1A)
None
None
None
None
PO4 A 401 (-3.6A)
PO4 A 401 ( 2.8A)
 0.44A 1stfE-3qt4A:
29.3
1stfI-3qt4A:
undetectable		 1stfE-3qt4A:
27.95
1stfI-3qt4A:
14.98
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
TRP A 35
PHE A 37
SER A 38
HIS A 170
ALA A 171		 None
 0.36A 1stfE-3rvxA:
29.8
1stfI-3rvxA:
undetectable		 1stfE-3rvxA:
32.05
1stfI-3rvxA:
19.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3tnx PAPAIN

Carica papaya 		GLN A 126
GLY A 130
SER A 131
PHE A 135
SER A 136
HIS A 266
ALA A 267
GLY A 84		 None
 0.69A 1stfE-3tnxA:
37.3
1stfI-3tnxA:
undetectable		 1stfE-3tnxA:
96.70
1stfI-3tnxA:
14.80
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
TRP A 133
PHE A 135
SER A 136
HIS A 266
ALA A 267		 None
 0.29A 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 4i05 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
GLY A 47		 CSO A 100 ( 3.5A)
CSO A 100 ( 3.9A)
CSO A 100 ( 3.8A)
None
None
CSO A 100 ( 4.2A)
CSO A 100 ( 3.8A)
CSO A 100 ( 3.6A)
 0.38A 1stfE-4i05A:
26.3
1stfI-4i05A:
undetectable		 1stfE-4i05A:
26.41
1stfI-4i05A:
15.47
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
TRP A 26
PHE A 28
SER A 29
HIS A 160
ALA A 161		 None
 0.26A 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
TRP A 26
PHE A 28
SER A 29
HIS A 162
ALA A 163		 None
 0.31A 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 5t6u CATHEPSIN K

Mus musculus 		GLN A 19
GLY A 23
SER A 24
TRP A 26
PHE A 28
SER A 29
HIS A 162
ALA A 163		 None
 0.38A 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
TRP A 142
PHE A 144
SER A 145
HIS A 281
ALA A 282		 None
 0.34A 1stfE-6czsA:
28.5
1stfI-6czsA:
undetectable		 1stfE-6czsA:
undetectable
1stfI-6czsA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1X70_A_715A801_1 6eoq DIPEPTIDYL
PEPTIDASE 9

Homo sapiens 		GLU A 249
TYR A 644
VAL A 756
TYR A 762
TYR A 766
ASN A 810
VAL A 811
HIS A 840		 None
 0.52A 1x70A-6eoqA:
undetectable		 1x70A-6eoqA:
6.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1X70_B_715B801_1 6eoq DIPEPTIDYL
PEPTIDASE 9

Homo sapiens 		GLU A 249
SER A 730
VAL A 756
TYR A 762
TYR A 766
ASN A 810
VAL A 811
HIS A 840		 None
 0.53A 1x70B-6eoqA:
undetectable		 1x70B-6eoqA:
6.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
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
ARG O 126
ASP O 131
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 ( 4.3A)
None
ADP O 401 (-3.6A)
None
 1.23A 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.
2VDM_B_AGGB1462_1 1tye INTEGRIN BETA-3

Homo sapiens 		SER B 121
TYR B 122
SER B 123
TYR B 166
ARG B 214
ASN B 215
ALA B 218
GLU B 220		 MG B1401 ( 2.1A)
None
MG B1401 (-2.1A)
None
None
CA B1403 ( 2.7A)
None
CAC B1301 (-2.9A)
 0.54A 2vdmA-1tyeB:
0.0
2vdmB-1tyeB:
46.4		 2vdmA-1tyeB:
22.96
2vdmB-1tyeB:
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.
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 126
PHE O 134
GLU O 191
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 ( 4.3A)
ADP O 401 (-3.6A)
ADP O 401 (-3.2A)
None
 0.98A 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.
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
GLN O 97
PHE O 134
GLU O 191
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)
ADP O 401 (-3.2A)
None
 1.03A 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.
2ZIA_B_CL9B401_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
GLU O 191
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)
ADP O 401 (-3.2A)
None
 1.01A 2ziaB-6g2jO:
undetectable		 2ziaB-6g2jO:
13.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2ZWE_B_DAHB98_1 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.25A 2zweA-1wx4A:
50.0
2zweB-1wx4A:
undetectable		 2zweA-1wx4A:
100.00
2zweB-1wx4A:
20.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2ZWF_B_DAHB98_1 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.15A 2zwfA-1wx4A:
50.0
2zwfB-1wx4A:
undetectable		 2zwfA-1wx4A:
100.00
2zwfB-1wx4A:
20.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2ZWG_B_DAHB98_1 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.17A 2zwgA-1wx4A:
49.9
2zwgB-1wx4A:
undetectable		 2zwgA-1wx4A:
100.00
2zwgB-1wx4A:
20.49
Potential target for repurposing, i.e. matched protein structure has less than 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 170
GLU A 192
SER A 194
ASP A 217
ALA A 218
ASP A 237
GLN A 240		 MTA A4001 (-3.3A)
MTA A4001 (-3.6A)
MTA A4001 (-2.7A)
None
MTA A4001 (-3.4A)
MTA A4001 (-3.4A)
MTA A4001 (-4.3A)
MTA A4001 (-4.0A)
 0.54A 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.
3NMU_F_SAMF228_0 4by9 FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Pyrococcus
furiosus 		GLY E 81
ALA E 83
GLU E 105
PHE E 106
SER E 107
ASP E 130
ALA E 131
GLN E 153		 None
C X 5 ( 2.4A)
None
None
G A 22 ( 2.7A)
None
None
G A 24 ( 3.0A)
 0.93A 3nmuA-4by9E:
undetectable
3nmuF-4by9E:
34.7		 3nmuA-4by9E:
22.51
3nmuF-4by9E:
97.01
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NMU_F_SAMF228_0 4df3 FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Aeropyrum pernix 		LYS A 61
GLY A 85
ALA A 87
GLU A 109
ASP A 134
ALA A 135
ASP A 154
GLN A 157		 SAM A 301 ( 3.9A)
SAM A 301 (-3.4A)
SAM A 301 (-3.4A)
SAM A 301 (-2.9A)
SAM A 301 (-3.3A)
SAM A 301 (-3.5A)
SAM A 301 (-3.6A)
SAM A 301 (-3.8A)
 0.51A 3nmuA-4df3A:
undetectable
3nmuF-4df3A:
32.9		 3nmuA-4df3A:
22.65
3nmuF-4df3A:
53.59
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.
3NVK_J_SAMJ228_0 2ipx RRNA
2'-O-METHYLTRANSFE
RASE FIBRILLARIN

Homo sapiens 		LYS A 144
GLY A 168
ALA A 169
GLU A 192
ASP A 217
ASP A 237
VAL A 238
GLN A 240		 None
MTA A4001 (-3.3A)
None
MTA A4001 (-2.7A)
MTA A4001 (-3.4A)
MTA A4001 (-4.3A)
MTA A4001 (-4.1A)
MTA A4001 (-4.0A)
 1.48A 3nvkF-2ipxA:
undetectable
3nvkJ-2ipxA:
31.0		 3nvkF-2ipxA:
23.24
3nvkJ-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.
3NVK_J_SAMJ228_0 4df3 FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Aeropyrum pernix 		GLY A 85
ALA A 87
GLU A 109
ASP A 134
ALA A 135
ASP A 154
VAL A 155
GLN A 157		 SAM A 301 (-3.4A)
SAM A 301 (-3.4A)
SAM A 301 (-2.9A)
SAM A 301 (-3.3A)
SAM A 301 (-3.5A)
SAM A 301 (-3.6A)
SAM A 301 (-4.3A)
SAM A 301 (-3.8A)
 0.69A 3nvkF-4df3A:
undetectable
3nvkJ-4df3A:
32.4		 3nvkF-4df3A:
22.53
3nvkJ-4df3A:
53.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3UWL_D_FOZD316_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		TRP A 101
LEU A 184
HIS A 188
LEU A 222
GLY A 223
PHE A 226
ASN A 227
TYR A 259		 CB3 A2351 (-3.7A)
None
UMP A 350 (-4.2A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.53A 3uwlD-2aazA:
undetectable		 3uwlD-2aazA:
41.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4BB2_B_STRB1384_1 4c41 CORTICOSTEROID-BIN
DING GLOBULIN

Homo sapiens 		ALA A 18
GLN A 232
THR A 240
PHE A 242
ILE A 263
ASN A 264
SER A 267
HIS A 368		 None
 0.86A 4bb2A-4c41A:
48.5
4bb2B-4c41A:
undetectable		 4bb2A-4c41A:
93.33
4bb2B-4c41A:
9.12
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 		PHE A 72
ILE A 100
ASP A 219
LEU A 222
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 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.94A 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.
4EB4_B_D16B402_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
MET A 315		 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)
CB3 A2351 (-3.4A)
 0.70A 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 A1

Pisum sativum 		MET A 691
PHE A 692
SER A 695
ARG A 697
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
None
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.36A 4fe1A-4rkuA:
45.6
4fe1J-4rkuA:
undetectable		 4fe1A-4rkuA:
83.31
4fe1J-4rkuA:
4.66
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FE1_A_PQNA846_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Synechocystis sp.
PCC 6803 		MET 1 684
PHE 1 685
SER 1 688
ARG 1 690
TRP 1 693
ALA 1 717
LEU 1 718
GLY 1 723		 CLA 1 802 ( 3.2A)
PQN 1 842 (-3.8A)
PQN 1 842 (-3.4A)
None
PQN 1 842 ( 3.3A)
PQN 1 842 (-3.2A)
PQN 1 842 ( 3.6A)
PQN 1 842 ( 3.9A)
 0.40A 4fe1A-5oy01:
46.5
4fe1J-5oy01:
undetectable		 4fe1A-5oy01:
85.00
4fe1J-5oy01:
16.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOG_A_C2FA302_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
LEU A 184
ASP A 219
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 ( 4.1A)
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)
 0.47A 4fogA-2aazA:
undetectable		 4fogA-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_C_D16C301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
TRP A 101
LEU A 184
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.2A)
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)
 0.43A 4foxC-2aazA:
undetectable		 4foxC-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_D_D16D301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
TRP A 101
ASP A 219
LEU A 222
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 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.28A 4foxD-2aazA:
undetectable		 4foxD-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_F_D16F301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
TRP A 101
LEU A 184
ASP A 219
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.2A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.29A 4foxF-2aazA:
undetectable		 4foxF-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FQS_A_LYAA302_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
TRP A 101
ASP A 219
LEU A 222
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 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.21A 4fqsA-2aazA:
undetectable		 4fqsA-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FQS_B_LYAB302_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
TRP A 101
ASP A 219
LEU A 222
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 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.23A 4fqsB-2aazA:
undetectable		 4fqsB-2aazA:
41.32
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 		GLN A 64
GLU A 67
SER A 122
ARG A 134
LEU A 163
VAL A 165
ILE A 192
LEU A 195		 None
SAM A 504 (-4.1A)
SAM A 504 (-2.5A)
SAM A 504 ( 3.5A)
SAM A 504 (-3.8A)
SAM A 504 (-4.7A)
SAM A 504 (-4.0A)
SAM A 504 (-4.1A)
 0.96A 4k38A-4k37A:
60.5
4k38D-4k37A:
undetectable		 4k38A-4k37A:
100.00
4k38D-4k37A:
5.22
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.
4L6V_1_PQN12001_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
ARG b 665
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)
None
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.60A 4l6v1-5oy0b:
34.5
4l6v6-5oy0b:
undetectable		 4l6v1-5oy0b:
7.36
4l6v6-5oy0b:
18.75
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4L6V_A_PQNA2001_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Pisum sativum 		TRP A 55
MET A 691
PHE A 692
SER A 695
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A1139 (-4.1A)
CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.28A 4l6va-4rkuA:
43.3
4l6vf-4rkuA:
undetectable		 4l6va-4rkuA:
81.00
4l6vf-4rkuA:
11.22
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4OR0_A_NPSA603_1 5ori ALBUMIN

Capra hircus 		LEU A 197
ARG A 198
SER A 201
TRP A 213
LEU A 346
ASP A 450
LEU A 454
LEU A 480		 None
 0.64A 4or0A-5oriA:
undetectable		 4or0A-5oriA:
91.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4OR0_A_NPSA603_1 5ori ALBUMIN

Capra hircus 		LEU A 197
ARG A 198
SER A 201
TRP A 213
SER A 343
LEU A 346
LEU A 454
LEU A 480		 None
 0.59A 4or0A-5oriA:
undetectable		 4or0A-5oriA:
91.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 1zdr DIHYDROFOLATE
REDUCTASE

Geobacillus
stearothermophilu
s 		ILE A 5
ALA A 7
ALA A 29
PHE A 31
THR A 46
ILE A 50
LEU A 54
ILE A 96		 None
None
None
SO4 A3486 (-4.1A)
SO4 A3483 (-3.5A)
SO4 A3486 ( 4.8A)
SO4 A3486 (-4.2A)
None
 0.51A 4pssA-1zdrA:
undetectable		 4pssA-1zdrA:
40.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 1zdr DIHYDROFOLATE
REDUCTASE

Geobacillus
stearothermophilu
s 		ILE A 5
ALA A 7
LEU A 28
ALA A 29
PHE A 31
THR A 46
LEU A 54
ILE A 96		 None
None
SO4 A3486 ( 4.8A)
None
SO4 A3486 (-4.1A)
SO4 A3483 (-3.5A)
SO4 A3486 (-4.2A)
None
 0.50A 4pssA-1zdrA:
undetectable		 4pssA-1zdrA:
40.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 4g8z DIHYDROFOLATE
REDUCTASE

Pneumocystis
jirovecii 		ILE X 10
ALA X 12
PHE X 36
THR X 61
ILE X 65
LEU X 72
ILE X 123
TYR X 129		 TOP X 301 (-4.2A)
NDP X 302 ( 3.8A)
TOP X 301 (-3.9A)
NDP X 302 (-3.4A)
TOP X 301 ( 4.3A)
None
TOP X 301 ( 4.0A)
None
 0.54A 4pssA-4g8zX:
undetectable		 4pssA-4g8zX:
30.54
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PSS_A_FOLA201_0 4h98 DIHYDROFOLATE
REDUCTASE

[Candida]
glabrata 		ILE A 9
ALA A 11
PHE A 36
THR A 58
ILE A 62
LEU A 69
ILE A 121
TYR A 127		 14Q A 302 (-4.1A)
14Q A 302 ( 3.4A)
14Q A 302 (-3.8A)
NDP A 301 (-3.5A)
14Q A 302 (-4.2A)
None
14Q A 302 ( 4.0A)
None
 0.48A 4pssA-4h98A:
undetectable		 4pssA-4h98A:
27.23
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 4m2x DIHYDROFOLATE
REDUCTASE

Mycobacterium
tuberculosis 		ILE A 5
ALA A 7
ALA A 29
PHE A 31
THR A 46
LEU A 57
ILE A 94
TYR A 100		 TMQ A 202 (-4.0A)
TMQ A 202 ( 3.5A)
None
TMQ A 202 (-4.0A)
NDP A 201 (-3.4A)
None
TMQ A 202 ( 3.8A)
None
 0.25A 4pssA-4m2xA:
undetectable		 4pssA-4m2xA:
35.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 5dxv RETHREADED DHFR

synthetic
construct 		ILE A 5
LEU A 45
ALA A 46
TRP A 47
PHE A 48
ILE A 67
LEU A 71
ILE A 111		 None
PEG A 202 (-4.2A)
EDO A 203 (-3.6A)
None
PEG A 202 ( 3.7A)
PEG A 202 ( 4.9A)
None
None
 0.68A 4pssA-5dxvA:
undetectable		 4pssA-5dxvA:
69.10
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.
4PST_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
THR A 178		 NAP A 523 (-3.7A)
None
NAP A 523 (-3.5A)
None
None
None
None
None
 0.68A 4pstA-2h2qA:
undetectable		 4pstA-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.
4PST_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
THR A 134		 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
MTX A 605 ( 4.2A)
 0.50A 4pstA-2oipA:
undetectable		 4pstA-2oipA:
16.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_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
THR A 121		 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
VG9 A1168 ( 4.7A)
 0.36A 4pstA-2w3wA:
undetectable		 4pstA-2w3wA:
34.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

Staphylococcus
aureus 		ALA A 7
LEU A 28
LYS A 32
THR A 46
ILE A 50
LEU A 54
TYR A 98
THR A 111		 TOP A1160 ( 3.6A)
TOP A1160 ( 4.6A)
None
NDP A1159 (-3.3A)
TOP A1160 (-4.4A)
None
None
TOP A1160 ( 4.5A)
 0.56A 4pstA-2w9sA:
undetectable		 4pstA-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.
4PST_A_FOLA201_0 3vco DIHYDROFOLATE
REDUCTASE

Schistosoma
mansoni 		ALA A 8
PHE A 32
LYS A 33
THR A 53
ILE A 57
ILE A 111
TYR A 117
THR A 133		 None
None
None
SO4 A 201 (-3.7A)
None
None
None
None
 0.94A 4pstA-3vcoA:
undetectable		 4pstA-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 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
THR A 133		 None
None
SO4 A 201 (-3.7A)
None
None
None
None
None
 0.71A 4pstA-3vcoA:
undetectable		 4pstA-3vcoA:
29.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 4g8z DIHYDROFOLATE
REDUCTASE

Pneumocystis
jirovecii 		ALA X 12
PHE X 36
THR X 61
ILE X 65
LEU X 72
ILE X 123
TYR X 129
THR X 144		 NDP X 302 ( 3.8A)
TOP X 301 (-3.9A)
NDP X 302 (-3.4A)
TOP X 301 ( 4.3A)
None
TOP X 301 ( 4.0A)
None
TOP X 301 (-4.5A)
 0.59A 4pstA-4g8zX:
undetectable		 4pstA-4g8zX:
30.54
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 4h98 DIHYDROFOLATE
REDUCTASE

[Candida]
glabrata 		ALA A 11
PHE A 36
THR A 58
ILE A 62
LEU A 69
ILE A 121
TYR A 127
THR A 140		 14Q A 302 ( 3.4A)
14Q A 302 (-3.8A)
NDP A 301 (-3.5A)
14Q A 302 (-4.2A)
None
14Q A 302 ( 4.0A)
None
14Q A 302 (-4.2A)
 0.48A 4pstA-4h98A:
undetectable		 4pstA-4h98A:
27.23
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.
4PST_A_FOLA201_0 6cxm DIHYDROFOLATE
REDUCTASE

Mycolicibacterium
smegmatis 		ALA A 8
PHE A 32
LYS A 33
THR A 47
LEU A 58
ILE A 92
TYR A 98
THR A 111		 NAP A 201 (-3.9A)
MMV A 202 (-3.7A)
MMV A 202 ( 4.6A)
NAP A 201 (-3.3A)
MMV A 202 (-4.2A)
MMV A 202 ( 4.2A)
None
MMV A 202 (-4.4A)
 0.48A 4pstA-6cxmA:
undetectable		 4pstA-6cxmA:
undetectable
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 A1

Pisum sativum 		MET A 691
PHE A 692
SER A 695
ARG A 697
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
None
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.32A 4y28A-4rkuA:
53.5
4y28J-4rkuA:
undetectable		 4y28A-4rkuA:
99.58
4y28J-4rkuA:
5.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4Y28_A_PQNA5001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Synechocystis sp.
PCC 6803 		MET 1 684
PHE 1 685
SER 1 688
ARG 1 690
TRP 1 693
ALA 1 717
LEU 1 718
GLY 1 723		 CLA 1 802 ( 3.2A)
PQN 1 842 (-3.8A)
PQN 1 842 (-3.4A)
None
PQN 1 842 ( 3.3A)
PQN 1 842 (-3.2A)
PQN 1 842 ( 3.6A)
PQN 1 842 ( 3.9A)
 0.29A 4y28A-5oy01:
44.1
4y28J-5oy01:
undetectable		 4y28A-5oy01:
8.88
4y28J-5oy01:
21.25
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.
4YHA_H_MZMH303_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 96
GLU A 106
HIS A 119
VAL A 121
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
V14 A 302 (-4.2A)
ZN A 301 ( 3.1A)
V14 A 302 (-4.7A)
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.46A 4yhaH-6fe1A:
undetectable		 4yhaH-6fe1A:
21.29
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5J7W_C_MTXC402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		GLU A 79
ILE A 100
LEU A 184
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.2A)
CB3 A2351 (-3.6A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.35A 5j7wC-2aazA:
undetectable		 5j7wC-2aazA:
41.01
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
GLU B 27
LEU B 215
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 (-3.6A)
None
TA1 B 502 (-4.7A)
TA1 B 502 ( 4.3A)
None
TA1 B 502 (-3.6A)
 1.01A 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 A1

Pisum sativum 		MET A 691
PHE A 692
SER A 695
ARG A 697
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
None
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.39A 5oy01-4rkuA:
44.6
5oy07-4rkuA:
undetectable		 5oy01-4rkuA:
7.20
5oy07-4rkuA:
6.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5TEG_A_SAMA401_0 5teg N-LYSINE
METHYLTRANSFERASE
KMT5A

Homo sapiens 		LYS A 226
ARG A 228
TYR A 271
LEU A 296
ASN A 298
HIS A 299
TYR A 336
TRP A 349		 SAM A 401 (-4.6A)
SAM A 401 (-3.7A)
SAM A 401 (-4.1A)
SAM A 401 (-4.6A)
SAM A 401 (-3.2A)
None
SAM A 401 (-4.8A)
SAM A 401 (-3.7A)
 0.00A 5tegA-5tegA:
30.7
5tegD-5tegA:
undetectable		 5tegA-5tegA:
100.00
5tegD-5tegA:
4.55
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X5Q_B_D16B402_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
MET A 313		 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)
None
 0.66A 5x5qB-2aazA:
undetectable		 5x5qB-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X5Q_B_D16B402_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 313
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)
None
CB3 A2351 (-3.4A)
 0.76A 5x5qB-2aazA:
undetectable		 5x5qB-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 		LYS A 69
PHE A 72
ILE A 100
ASP A 219
LEU A 222
GLY A 223
TYR A 259
MET A 315		 CB3 A2351 ( 4.1A)
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)
 0.64A 5x66F-2aazA:
undetectable		 5x66F-2aazA:
61.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0F_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.31A 5z0fA-1wx4A:
49.3
5z0fB-1wx4A:
undetectable		 5z0fA-1wx4A:
100.00
5z0fB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0G_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.33A 5z0gA-1wx4A:
49.8
5z0gB-1wx4A:
undetectable		 5z0gA-1wx4A:
100.00
5z0gB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0H_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.16A 5z0hA-1wx4A:
49.8
5z0hB-1wx4A:
undetectable		 5z0hA-1wx4A:
100.00
5z0hB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0I_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.30A 5z0iA-1wx4A:
49.9
5z0iB-1wx4A:
undetectable		 5z0iA-1wx4A:
100.00
5z0iB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0J_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.15A 5z0jA-1wx4A:
49.6
5z0jB-1wx4A:
undetectable		 5z0jA-1wx4A:
100.00
5z0jB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0K_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.18A 5z0kA-1wx4A:
49.8
5z0kB-1wx4A:
undetectable		 5z0kA-1wx4A:
100.00
5z0kB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0L_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.18A 5z0lA-1wx4A:
49.8
5z0lB-1wx4A:
undetectable		 5z0lA-1wx4A:
100.00
5z0lB-1wx4A:
15.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5Z0M_B_DAHB98_0 1wx4 TYROSINASE

Streptomyces
castaneoglobispor
us 		HIS A 38
ILE A 42
HIS A 54
HIS A 190
ASN A 191
HIS A 194
VAL A 195
SER A 206		 CU A 400 ( 3.3A)
None
CU A 400 ( 3.3A)
CU A 401 ( 3.2A)
None
CU A 401 ( 3.2A)
None
PER A 409 ( 4.1A)
 0.25A 5z0mA-1wx4A:
49.7
5z0mB-1wx4A:
undetectable		 5z0mA-1wx4A:
98.75
5z0mB-1wx4A:
15.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ZJI_A_PQNA844_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
ILE B 675
ALA B 699
LEU B 700		 CLA B9023 ( 3.3A)
PQN B5002 ( 4.3A)
PQN B5002 (-3.2A)
None
PQN B5002 ( 3.3A)
CLA B1238 (-3.9A)
PQN B5002 (-3.2A)
PQN B5002 (-3.7A)
 0.51A 5zjiA-4rkuB:
35.3
5zjiJ-4rkuB:
undetectable		 5zjiA-4rkuB:
6.88
5zjiJ-4rkuB:
5.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5ZJI_A_PQNA844_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
ILE b 672
ALA b 696
LEU b 697		 CLA b1807 ( 3.2A)
PQN b1844 ( 4.2A)
PQN b1844 (-3.7A)
None
PQN b1844 ( 3.4A)
CLA b1841 (-4.6A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.56A 5zjiA-5oy0b:
34.5
5zjiJ-5oy0b:
undetectable		 5zjiA-5oy0b:
42.62
5zjiJ-5oy0b:
20.55
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
PHE A 682
GLY A 686
ARG A 687
TRP A 690
ILE A 694
ALA A 714
LEU A 715		 PQN A2001 ( 3.3A)
PQN A2001 (-4.3A)
PQN A2001 ( 3.9A)
None
PQN A2001 ( 3.2A)
None
PQN A2001 (-3.2A)
PQN A2001 (-3.7A)
 0.57A 5zjiA-6fosA:
47.3
5zjiJ-6fosA:
undetectable		 5zjiA-6fosA:
78.87
5zjiJ-6fosA:
19.05
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 A2

Cyanidioschyzon
merolae 		MET B 660
PHE B 661
SER B 664
ARG B 666
TRP B 669
ILE B 673
ALA B 697
LEU B 698		 PQN B2002 ( 3.2A)
PQN B2002 ( 4.3A)
CLA B1023 (-4.5A)
None
PQN B2002 (-3.3A)
None
PQN B2002 (-3.1A)
PQN B2002 (-3.6A)
 0.82A 5zjiA-6fosB:
28.3
5zjiJ-6fosB:
undetectable		 5zjiA-6fosB:
50.00
5zjiJ-6fosB:
18.75
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F5U_A_CQNA610_1 3s88 ENVELOPE
GLYCOPROTEIN

Sudan ebolavirus 		VAL I 66
ALA I 101
LEU I 184
LEU I 186
LEU J 515
TYR J 517
THR J 519
LEU J 558		 None
 0.71A 6f5uA-3s88I:
28.2
6f5uB-3s88I:
undetectable		 6f5uA-3s88I:
74.39
6f5uB-3s88I:
14.24
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0F_B_Y70B502_0 4ci2 PROTEIN CEREBLON

Gallus gallus 		ASN B 353
PRO B 354
HIS B 355
HIS B 380
TRP B 382
TRP B 388
TRP B 402
PHE B 404		 LVY B1429 (-4.1A)
LVY B1429 (-4.7A)
LVY B1429 (-4.5A)
LVY B1429 (-4.0A)
LVY B1429 (-3.1A)
LVY B1429 (-3.5A)
LVY B1429 (-3.7A)
LVY B1429 (-4.5A)
 0.43A 6h0fB-4ci2B:
29.9
6h0fC-4ci2B:
undetectable		 6h0fB-4ci2B:
46.28
6h0fC-4ci2B:
4.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0F_E_Y70E502_0 4ci2 PROTEIN CEREBLON

Gallus gallus 		ASN B 353
PRO B 354
HIS B 355
HIS B 380
TRP B 382
TRP B 388
TRP B 402
PHE B 404		 LVY B1429 (-4.1A)
LVY B1429 (-4.7A)
LVY B1429 (-4.5A)
LVY B1429 (-4.0A)
LVY B1429 (-3.1A)
LVY B1429 (-3.5A)
LVY B1429 (-3.7A)
LVY B1429 (-4.5A)
 0.43A 6h0fE-4ci2B:
29.8
6h0fF-4ci2B:
undetectable		 6h0fE-4ci2B:
46.28
6h0fF-4ci2B:
4.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0F_H_Y70H502_0 4ci2 PROTEIN CEREBLON

Gallus gallus 		ASN B 353
PRO B 354
HIS B 355
HIS B 380
TRP B 382
TRP B 388
TRP B 402
PHE B 404		 LVY B1429 (-4.1A)
LVY B1429 (-4.7A)
LVY B1429 (-4.5A)
LVY B1429 (-4.0A)
LVY B1429 (-3.1A)
LVY B1429 (-3.5A)
LVY B1429 (-3.7A)
LVY B1429 (-4.5A)
 0.42A 6h0fH-4ci2B:
29.9
6h0fI-4ci2B:
undetectable		 6h0fH-4ci2B:
46.28
6h0fI-4ci2B:
4.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0F_K_Y70K502_0 4ci2 PROTEIN CEREBLON

Gallus gallus 		ASN B 353
PRO B 354
HIS B 355
HIS B 380
TRP B 382
TRP B 388
TRP B 402
PHE B 404		 LVY B1429 (-4.1A)
LVY B1429 (-4.7A)
LVY B1429 (-4.5A)
LVY B1429 (-4.0A)
LVY B1429 (-3.1A)
LVY B1429 (-3.5A)
LVY B1429 (-3.7A)
LVY B1429 (-4.5A)
 0.43A 6h0fK-4ci2B:
29.7
6h0fL-4ci2B:
undetectable		 6h0fK-4ci2B:
46.28
6h0fL-4ci2B:
4.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0G_B_Y70B502_0 4ci2 PROTEIN CEREBLON

Gallus gallus 		ASN B 353
PRO B 354
HIS B 355
HIS B 380
TRP B 382
TRP B 388
TRP B 402
PHE B 404		 LVY B1429 (-4.1A)
LVY B1429 (-4.7A)
LVY B1429 (-4.5A)
LVY B1429 (-4.0A)
LVY B1429 (-3.1A)
LVY B1429 (-3.5A)
LVY B1429 (-3.7A)
LVY B1429 (-4.5A)
 0.45A 6h0gB-4ci2B:
50.7
6h0gC-4ci2B:
undetectable		 6h0gB-4ci2B:
46.28
6h0gC-4ci2B:
8.91
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6QXS_B_FOZB403_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
LEU A 222
GLY A 223
PHE A 226
ASN A 227
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.46A 6qxsB-2aazA:
undetectable		 6qxsB-2aazA:
41.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6QYA_B_FOZB401_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
HIS A 188
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
UMP A 350 (-4.2A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.44A 6qyaB-2aazA:
undetectable		 6qyaB-2aazA:
41.01