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 (%)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DSS_R_CCSR149_0 5ur0 GLYCERALDEHYDE-3-P
HOSPHATE
DEHYDROGENASE

Naegleria gruberi 		SER A 148
THR A 150
ASN A 152
CYH A 153
HIS A 176
TYR A 312
ASN A 314
TYR A 318		 OCS A 149 ( 3.5A)
OCS A 149 ( 3.8A)
None
None
OCS A 149 ( 4.0A)
OCS A 149 ( 4.1A)
NAD A 401 (-3.7A)
NAD A 401 (-3.5A)
 0.33A 1dssR-5ur0A:
51.4		 1dssR-5ur0A:
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.
1DSS_R_CCSR149_0 5y37 GLYCERALDEHYDE-3-P
HOSPHATE
DEHYDROGENASE

Streptococcus
agalactiae 		SER A 155
THR A 157
ASN A 159
CYH A 160
HIS A 183
TYR A 318
ASN A 320
TYR A 324		 None
None
None
None
None
None
NAD A 401 (-3.7A)
NAD A 401 (-3.6A)
 0.43A 1dssR-5y37A:
47.2		 1dssR-5y37A:
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.
1DSS_R_CCSR149_0 6dfz GLYCERALDEHYDE-3-P
HOSPHATE
DEHYDROGENASE

Acropora
millepora 		SER A 150
THR A 152
ASN A 154
CYH A 155
HIS A 178
TYR A 313
ASN A 315
TYR A 319		 PO4 A 402 (-2.7A)
PO4 A 402 (-3.1A)
None
None
PO4 A 402 (-4.0A)
None
NAD A 401 (-4.0A)
NAD A 401 (-3.6A)
 0.21A 1dssR-6dfzA:
54.4		 1dssR-6dfzA:
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.
1LIN_A_TFPA156_1 2jjz IONIZED
CALCIUM-BINDING
ADAPTER MOLECULE 2

Homo sapiens 		ILE B 67
LEU B 72
MET B 91
ILE B 92
GLU B 94
VAL B 95
ILE B 103
MET B 111		 None
 0.75A 1linA-2jjzB:
8.8		 1linA-2jjzB:
22.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1MAA_D_DMED999_1 6arx ACETYLCHOLINESTERA
SE

Anopheles gambiae 		TRP A 245
GLY A 279
TYR A 282
GLU A 359
SER A 360
TRP A 441
TYR A 493
HIS A 600		 None
 0.60A 1maaD-6arxA:
55.1		 1maaD-6arxA:
9.77
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.
2GEH_A_NHYA300_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
TRP A 270		 ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
 0.36A 2gehA-3b1bA:
25.2		 2gehA-3b1bA:
25.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2GEH_A_NHYA300_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
TRP A 212		 ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
 0.29A 2gehA-6ekiA:
29.8		 2gehA-6ekiA:
16.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2GEH_A_NHYA300_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
V14 A 302 (-4.7A)
None
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.34A 2gehA-6fe1A:
33.8		 2gehA-6fe1A:
14.90
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.
2HA4_A_ACHA546_0 5ydj ACETYLCHOLINESTERA
SE

Anopheles gambiae 		TRP A 245
TYR A 282
TYR A 291
GLU A 359
TYR A 489
PHE A 490
HIS A 600
GLY A 601		 SEB A 360 ( 4.2A)
None
None
SEB A 360 ( 3.3A)
None
None
SEB A 360 ( 4.2A)
None
 0.38A 2ha4A-5ydjA:
59.7		 2ha4A-5ydjA:
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.
2HA4_A_ACHA546_0 6arx ACETYLCHOLINESTERA
SE

Anopheles gambiae 		TRP A 245
TYR A 282
TYR A 291
GLU A 359
TYR A 489
PHE A 490
HIS A 600
GLY A 601		 None
 0.43A 2ha4A-6arxA:
57.2		 2ha4A-6arxA:
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.
3C0Z_B_SHHB301_1 1c3r HDLP (HISTONE
DEACETYLASE-LIKE
PROTEIN)

Aquifex aeolicus 		HIS A 131
HIS A 132
PHE A 141
ASP A 168
HIS A 170
PHE A 198
ASP A 258
GLY A 295		 TSN A 502 (-4.0A)
TSN A 502 (-3.9A)
TSN A 502 (-3.7A)
ZN A 501 ( 2.3A)
ZN A 501 ( 3.1A)
TSN A 502 ( 3.9A)
ZN A 501 ( 2.5A)
ZN A 501 ( 4.1A)
 0.41A 3c0zB-1c3rA:
39.3		 3c0zB-1c3rA:
24.22
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.
3C0Z_B_SHHB301_1 3max HISTONE
DEACETYLASE 2

Homo sapiens 		HIS A 145
HIS A 146
PHE A 155
ASP A 181
HIS A 183
PHE A 210
ASP A 269
GLY A 306		 LLX A 400 (-4.0A)
LLX A 400 (-3.8A)
LLX A 400 (-4.1A)
ZN A 379 (-2.3A)
ZN A 379 (-3.2A)
LLX A 400 (-3.6A)
ZN A 379 ( 2.5A)
LLX A 400 (-3.7A)
 0.37A 3c0zB-3maxA:
42.1		 3c0zB-3maxA:
25.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3C0Z_B_SHHB301_1 4a69 HISTONE
DEACETYLASE 3,

Homo sapiens 		HIS A 134
HIS A 135
PHE A 144
ASP A 170
HIS A 172
PHE A 200
ASP A 259
GLY A 296		 ACT A 501 (-4.0A)
ACT A 501 (-3.7A)
None
ZN A 500 (-2.2A)
ZN A 500 (-3.1A)
None
ZN A 500 ( 2.4A)
ACT A 501 (-3.0A)
 0.38A 3c0zB-4a69A:
41.3		 3c0zB-4a69A:
24.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3C0Z_B_SHHB301_1 4bkx HISTONE
DEACETYLASE 1

Homo sapiens 		HIS B 140
HIS B 141
PHE B 150
ASP B 176
HIS B 178
PHE B 205
ASP B 264
GLY B 301		 ACT B 601 (-3.7A)
ACT B 601 (-3.8A)
None
ZN B 600 (-2.2A)
ZN B 600 (-3.3A)
None
ZN B 600 ( 2.5A)
ACT B 601 (-3.4A)
 0.37A 3c0zB-4bkxB:
41.5		 3c0zB-4bkxB:
23.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3C0Z_B_SHHB301_1 4bz7 HISTONE
DEACETYLASE 8

Schistosoma
mansoni 		HIS A 141
HIS A 142
PHE A 151
ASP A 186
HIS A 188
PHE A 216
ASP A 285
GLY A 339		 B3N A 700 (-3.9A)
B3N A 700 (-3.7A)
B3N A 700 (-4.2A)
ZN A 500 (-2.3A)
ZN A 500 (-3.1A)
B3N A 700 ( 3.7A)
ZN A 500 ( 2.5A)
B3N A 700 ( 4.1A)
 0.35A 3c0zB-4bz7A:
38.7		 3c0zB-4bz7A:
25.40
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.
3C0Z_B_SHHB301_1 5edu MALTOSE-BINDING
PERIPLASMIC
PROTEIN, HISTONE
DEACETYLASE 6
CHIMERA

Escherichia coli;
Homo sapiens 		HIS B 610
HIS B 611
PHE B 620
ASP B 649
HIS B 651
PHE B 680
ASP B 742
GLY B 780		 TSN B2501 (-3.8A)
TSN B2501 (-3.9A)
TSN B2501 (-3.7A)
ZN B2502 (-2.2A)
ZN B2502 (-3.2A)
TSN B2501 (-3.7A)
ZN B2502 ( 2.7A)
TSN B2501 ( 4.0A)
 0.34A 3c0zB-5eduB:
54.9		 3c0zB-5eduB:
28.31
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.
3C0Z_B_SHHB301_1 5g0h HDAC6

Danio rerio 		HIS A 573
HIS A 574
PHE A 583
ASP A 612
HIS A 614
PHE A 643
ASP A 705
GLY A 743		 E1Z A1801 (-3.9A)
E1Z A1801 (-3.8A)
E1Z A1801 (-3.9A)
ZN A1804 (-2.1A)
ZN A1804 (-3.2A)
E1Z A1801 (-3.6A)
ZN A1804 ( 2.5A)
ZN A1804 ( 4.2A)
 0.23A 3c0zB-5g0hA:
56.5		 3c0zB-5g0hA:
27.02
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.
3C0Z_B_SHHB301_1 5vi6 HISTONE
DEACETYLASE 8

Homo sapiens 		HIS A 142
HIS A 143
PHE A 152
ASP A 178
HIS A 180
PHE A 208
ASP A 267
GLY A 304		 None
EDO A 410 (-4.4A)
EDO A 407 (-4.2A)
ZN A 401 ( 2.3A)
ZN A 401 ( 3.1A)
EDO A 410 ( 3.7A)
ZN A 401 (-2.4A)
ZN A 401 ( 4.2A)
 0.39A 3c0zB-5vi6A:
40.1		 3c0zB-5vi6A:
25.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3DMT_C_CCSC166_0 5ur0 GLYCERALDEHYDE-3-P
HOSPHATE
DEHYDROGENASE

Naegleria gruberi 		SER A 148
THR A 150
ASN A 152
CYH A 153
HIS A 176
TYR A 312
ASN A 314
TYR A 318		 OCS A 149 ( 3.5A)
OCS A 149 ( 3.8A)
None
None
OCS A 149 ( 4.0A)
OCS A 149 ( 4.1A)
NAD A 401 (-3.7A)
NAD A 401 (-3.5A)
 0.24A 3dmtC-5ur0A:
49.7		 3dmtC-5ur0A:
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.
3DMT_C_CCSC166_0 5y37 GLYCERALDEHYDE-3-P
HOSPHATE
DEHYDROGENASE

Streptococcus
agalactiae 		SER A 155
THR A 157
ASN A 159
CYH A 160
HIS A 183
TYR A 318
ASN A 320
TYR A 324		 None
None
None
None
None
None
NAD A 401 (-3.7A)
NAD A 401 (-3.6A)
 0.36A 3dmtC-5y37A:
46.7		 3dmtC-5y37A:
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.
3DMT_C_CCSC166_0 6dfz GLYCERALDEHYDE-3-P
HOSPHATE
DEHYDROGENASE

Acropora
millepora 		SER A 150
THR A 152
ASN A 154
CYH A 155
HIS A 178
TYR A 313
ASN A 315
TYR A 319		 PO4 A 402 (-2.7A)
PO4 A 402 (-3.1A)
None
None
PO4 A 402 (-4.0A)
None
NAD A 401 (-4.0A)
NAD A 401 (-3.6A)
 0.23A 3dmtC-6dfzA:
27.4		 3dmtC-6dfzA:
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.
3FI0_B_TRPB1001_0 6dfu TRYPTOPHAN--TRNA
LIGASE

Haemophilus
influenzae 		GLY A 9
VAL A 42
HIS A 45
ASP A 135
ILE A 136
VAL A 144
VAL A 146
GLN A 150		 TRP A 501 (-3.5A)
TRP A 501 ( 4.6A)
TRP A 501 (-4.0A)
TRP A 501 (-3.9A)
None
None
None
TRP A 501 (-3.3A)
 0.55A 3fi0B-6dfuA:
38.5		 3fi0B-6dfuA:
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.
3FI0_G_TRPG1001_0 6dfu TRYPTOPHAN--TRNA
LIGASE

Haemophilus
influenzae 		GLY A 9
VAL A 42
HIS A 45
ASP A 135
ILE A 136
VAL A 144
VAL A 146
GLN A 150		 TRP A 501 (-3.5A)
TRP A 501 ( 4.6A)
TRP A 501 (-4.0A)
TRP A 501 (-3.9A)
None
None
None
TRP A 501 (-3.3A)
 0.62A 3fi0G-6dfuA:
40.1		 3fi0G-6dfuA:
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.
3FI0_Q_TRPQ1001_0 6dfu TRYPTOPHAN--TRNA
LIGASE

Haemophilus
influenzae 		GLY A 9
GLN A 11
VAL A 42
HIS A 45
ASP A 135
ILE A 136
VAL A 144
VAL A 146		 TRP A 501 (-3.5A)
TRP A 501 (-4.2A)
TRP A 501 ( 4.6A)
TRP A 501 (-4.0A)
TRP A 501 (-3.9A)
None
None
None
 0.74A 3fi0Q-6dfuA:
39.8		 3fi0Q-6dfuA:
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.
3U5K_A_08JA1_1 6dne BROMODOMAIN-CONTAI
NING PROTEIN 4

Homo sapiens 		TRP A 81
PRO A 82
VAL A 87
LEU A 92
LEU A 94
ASN A 140
ILE A 146
MET A 149		 None
H1V A 501 (-4.6A)
H1V A 501 ( 4.4A)
H1V A 501 (-4.2A)
H1V A 501 (-4.7A)
H1V A 501 (-3.2A)
H1V A 501 (-3.8A)
H1V A 501 ( 3.8A)
 0.36A 3u5kA-6dneA:
24.0		 3u5kA-6dneA:
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.
3U5K_C_08JC3_1 6dne BROMODOMAIN-CONTAI
NING PROTEIN 4

Homo sapiens 		TRP A 81
PRO A 82
VAL A 87
LEU A 92
LEU A 94
ASN A 140
ILE A 146
MET A 149		 None
H1V A 501 (-4.6A)
H1V A 501 ( 4.4A)
H1V A 501 (-4.2A)
H1V A 501 (-4.7A)
H1V A 501 (-3.2A)
H1V A 501 (-3.8A)
H1V A 501 ( 3.8A)
 0.45A 3u5kC-6dneA:
23.5		 3u5kC-6dneA:
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.
3U5K_D_08JD4_1 6dne BROMODOMAIN-CONTAI
NING PROTEIN 4

Homo sapiens 		TRP A 81
PRO A 82
VAL A 87
LEU A 92
LEU A 94
ASN A 140
ILE A 146
MET A 149		 None
H1V A 501 (-4.6A)
H1V A 501 ( 4.4A)
H1V A 501 (-4.2A)
H1V A 501 (-4.7A)
H1V A 501 (-3.2A)
H1V A 501 (-3.8A)
H1V A 501 ( 3.8A)
 0.50A 3u5kD-6dneA:
23.4		 3u5kD-6dneA:
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.
3UQB_A_FK5A114_1 2vn1 70 KDA
PEPTIDYLPROLYL
ISOMERASE

Plasmodium
falciparum 		TYR A 44
PHE A 65
VAL A 74
ILE A 75
TRP A 78
TYR A 101
ILE A 110
PHE A 118		 FK5 A 501 (-4.1A)
FK5 A 501 (-4.1A)
FK5 A 501 (-3.5A)
FK5 A 501 (-4.3A)
FK5 A 501 (-3.3A)
FK5 A 501 (-4.7A)
None
FK5 A 501 (-4.8A)
 0.27A 3uqbA-2vn1A:
19.8		 3uqbA-2vn1A:
28.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UQB_A_FK5A114_1 3o5d PEPTIDYL-PROLYL
CIS-TRANS
ISOMERASE FKBP5

Homo sapiens 		TYR A 57
PHE A 77
VAL A 86
ILE A 87
TRP A 90
TYR A 113
ILE A 122
PHE A 130		 None
 0.65A 3uqbA-3o5dA:
15.7		 3uqbA-3o5dA:
25.00
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.
3UQB_A_FK5A114_1 3pa7 70 KDA
PEPTIDYLPROLYL
ISOMERASE,
PUTATIVE

Plasmodium vivax 		TYR A 43
PHE A 64
VAL A 73
ILE A 74
TRP A 77
TYR A 100
ILE A 109
PHE A 117		 None
 0.43A 3uqbA-3pa7A:
19.5		 3uqbA-3pa7A:
28.17
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.
3UQB_A_FK5A114_1 4law PEPTIDYL-PROLYL
CIS-TRANS
ISOMERASE FKBP4

Homo sapiens 		TYR A 57
PHE A 77
VAL A 86
ILE A 87
TRP A 90
TYR A 113
ILE A 122
PHE A 130		 None
None
DMS A 304 (-3.5A)
DMS A 304 (-3.8A)
DMS A 304 ( 4.0A)
None
None
DMS A 304 (-4.3A)
 0.56A 3uqbA-4lawA:
19.1		 3uqbA-4lawA:
24.40
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.
3UQB_A_FK5A114_1 5b8i PEPTIDYL-PROLYL
CIS-TRANS
ISOMERASE

Coccidioides
immitis 		TYR C 36
PHE C 64
VAL C 73
ILE C 74
TRP C 77
TYR C 100
ILE C 109
PHE C 117		 FK5 C 201 (-4.1A)
FK5 C 201 (-3.8A)
FK5 C 201 (-3.5A)
FK5 C 201 (-3.8A)
FK5 C 201 (-3.4A)
FK5 C 201 (-4.5A)
None
FK5 C 201 (-4.7A)
 0.25A 3uqbA-5b8iC:
18.0		 3uqbA-5b8iC:
28.23
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.
3UQB_A_FK5A114_1 5i98 FK506-BINDING
PROTEIN 1

Candida albicans 		TYR A 30
PHE A 50
VAL A 59
ILE A 60
TRP A 63
TYR A 97
ILE A 106
PHE A 114		 None
 0.40A 3uqbA-5i98A:
18.1		 3uqbA-5i98A:
29.52
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.
4C5N_C_PXLC300_1 1jxi PHOSPHOMETHYLPYRIM
IDINE KINASE

Salmonella
enterica 		GLY A 11
ASP A 13
GLY A 19
VAL A 42
MET A 80
VAL A 107
HIS A 209
CYH A 213		 HMH A2001 (-3.6A)
None
HMH A2001 ( 3.8A)
None
HMH A2001 ( 4.5A)
HMH A2001 ( 4.7A)
SO4 A2005 (-4.3A)
HMH A2001 (-3.6A)
 0.53A 4c5nC-1jxiA:
31.3		 4c5nC-1jxiA:
28.81
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.
4EXS_B_X8ZB301_1 3q6v BETA-LACTAMASE

Serratia
fonticola 		VAL A 67
TRP A 87
HIS A 118
ASP A 120
HIS A 196
CYH A 221
ASN A 233
HIS A 263		 None
None
GOL A 1 (-3.4A)
ZN A 2 ( 2.4A)
GOL A 1 (-3.5A)
ZN A 2 ( 2.2A)
GOL A 1 (-3.4A)
ZN A 2 ( 3.3A)
 0.54A 4exsB-3q6vA:
8.2		 4exsB-3q6vA:
22.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_B_NCAB1201_0 1efy POLY (ADP-RIBOSE)
POLYMERASE

Gallus gallus 		HIS A 862
GLY A 863
TYR A 896
ALA A 898
LYS A 903
SER A 904
TYR A 907
GLU A 988		 BZC A 201 (-4.0A)
BZC A 201 (-3.9A)
BZC A 201 (-4.0A)
BZC A 201 ( 3.9A)
BZC A 201 ( 4.8A)
BZC A 201 (-3.3A)
BZC A 201 (-3.6A)
BZC A 201 (-4.0A)
 0.86A 4hyfB-1efyA:
20.0		 4hyfB-1efyA:
23.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_B_NCAB1201_0 3c49 POLY(ADP-RIBOSE)
POLYMERASE 3

Homo sapiens 		HIS A 384
GLY A 385
TYR A 414
ALA A 416
LYS A 421
SER A 422
TYR A 425
GLU A 514		 KU8 A 601 (-4.0A)
KU8 A 601 (-3.5A)
KU8 A 601 (-4.1A)
KU8 A 601 ( 4.0A)
KU8 A 601 (-4.3A)
KU8 A 601 (-2.9A)
KU8 A 601 (-3.5A)
KU8 A 601 (-3.9A)
 0.76A 4hyfB-3c49A:
19.6		 4hyfB-3c49A:
23.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_B_NCAB1201_0 4zzy POLY [ADP-RIBOSE]
POLYMERASE 2

Homo sapiens 		HIS A 428
GLY A 429
TYR A 462
ALA A 464
LYS A 469
SER A 470
TYR A 473
GLU A 558		 D7N A1584 (-3.6A)
D7N A1584 (-3.8A)
D7N A1584 (-3.7A)
D7N A1584 (-3.2A)
D7N A1584 (-3.9A)
D7N A1584 (-2.7A)
D7N A1584 (-3.8A)
D7N A1584 (-3.9A)
 0.90A 4hyfB-4zzyA:
19.6		 4hyfB-4zzyA:
22.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_B_NCAB1201_0 5dsy POLY [ADP-RIBOSE]
POLYMERASE 2

Homo sapiens 		HIS A 415
GLY A 416
TYR A 449
ALA A 451
LYS A 456
SER A 457
TYR A 460
GLU A 545		 UHB A1001 (-3.7A)
UHB A1001 (-3.9A)
UHB A1001 (-3.8A)
UHB A1001 ( 4.1A)
UHB A1001 ( 4.6A)
UHB A1001 (-2.5A)
UHB A1001 (-3.4A)
UHB A1001 (-3.5A)
 0.93A 4hyfB-5dsyA:
19.7		 4hyfB-5dsyA:
29.11
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.
4HYF_C_NCAC1201_0 1efy POLY (ADP-RIBOSE)
POLYMERASE

Gallus gallus 		HIS A 862
GLY A 863
TYR A 896
ALA A 898
LYS A 903
SER A 904
TYR A 907
GLU A 988		 BZC A 201 (-4.0A)
BZC A 201 (-3.9A)
BZC A 201 (-4.0A)
BZC A 201 ( 3.9A)
BZC A 201 ( 4.8A)
BZC A 201 (-3.3A)
BZC A 201 (-3.6A)
BZC A 201 (-4.0A)
 0.53A 4hyfC-1efyA:
20.0		 4hyfC-1efyA:
23.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_C_NCAC1201_0 4oqa POLY [ADP-RIBOSE]
POLYMERASE 1

Homo sapiens 		HIS C 862
GLY C 863
TYR C 896
ALA C 898
LYS C 903
SER C 904
TYR C 907
GLU C 988		 2US C1101 (-3.7A)
2US C1101 (-3.3A)
2US C1101 (-4.2A)
2US C1101 (-3.5A)
2US C1101 ( 4.8A)
2US C1101 (-3.4A)
2US C1101 (-3.5A)
2US C1101 (-3.2A)
 0.62A 4hyfC-4oqaC:
19.8		 4hyfC-4oqaC:
18.90
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.
4HYF_C_NCAC1201_0 4zzy POLY [ADP-RIBOSE]
POLYMERASE 2

Homo sapiens 		HIS A 428
GLY A 429
TYR A 462
ALA A 464
LYS A 469
SER A 470
TYR A 473
GLU A 558		 D7N A1584 (-3.6A)
D7N A1584 (-3.8A)
D7N A1584 (-3.7A)
D7N A1584 (-3.2A)
D7N A1584 (-3.9A)
D7N A1584 (-2.7A)
D7N A1584 (-3.8A)
D7N A1584 (-3.9A)
 0.58A 4hyfC-4zzyA:
19.6		 4hyfC-4zzyA:
22.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_C_NCAC1201_0 5dsy POLY [ADP-RIBOSE]
POLYMERASE 2

Homo sapiens 		HIS A 415
GLY A 416
TYR A 449
ALA A 451
LYS A 456
SER A 457
TYR A 460
GLU A 545		 UHB A1001 (-3.7A)
UHB A1001 (-3.9A)
UHB A1001 (-3.8A)
UHB A1001 ( 4.1A)
UHB A1001 ( 4.6A)
UHB A1001 (-2.5A)
UHB A1001 (-3.4A)
UHB A1001 (-3.5A)
 0.57A 4hyfC-5dsyA:
19.6		 4hyfC-5dsyA:
29.11
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.
4HYF_C_NCAC1201_0 5xst POLY [ADP-RIBOSE]
POLYMERASE 1

Homo sapiens 		HIS A 201
GLY A 202
TYR A 235
ALA A 237
LYS A 242
SER A 243
TYR A 246
GLU A 327		 8E6 A 401 (-3.5A)
8E6 A 401 (-3.9A)
8E6 A 401 (-4.1A)
8E6 A 401 (-3.5A)
8E6 A 401 (-4.3A)
8E6 A 401 (-2.6A)
8E6 A 401 (-3.4A)
8E6 A 401 (-3.9A)
 0.56A 4hyfC-5xstA:
20.3		 4hyfC-5xstA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4HYF_C_NCAC1201_0 6bhv POLY [ADP-RIBOSE]
POLYMERASE 1

Homo sapiens 		HIS A 862
GLY A 863
TYR A 896
ALA A 898
LYS A 903
SER A 904
TYR A 907
GLU A 988		 DQV A1101 (-3.6A)
DQV A1101 (-3.8A)
DQV A1101 (-3.5A)
DQV A1101 ( 4.1A)
DQV A1101 ( 4.9A)
DQV A1101 (-2.7A)
DQV A1101 (-3.7A)
DQV A1101 (-3.3A)
 0.48A 4hyfC-6bhvA:
20.3		 4hyfC-6bhvA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4WRY_A_URFA302_1 5x55 PROBABLE
URACIL-DNA
GLYCOSYLASE

Acanthamoeba
polyphaga
mimivirus 		GLY A 189
GLN A 190
TYR A 193
SER A 208
PHE A 209
SER A 220
ASN A 255
HIS A 318		 None
 0.85A 4wryA-5x55A:
26.6		 4wryA-5x55A:
21.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4WRZ_A_URFA302_1 5x55 PROBABLE
URACIL-DNA
GLYCOSYLASE

Acanthamoeba
polyphaga
mimivirus 		GLY A 189
GLN A 190
TYR A 193
SER A 208
PHE A 209
SER A 220
ASN A 255
HIS A 318		 None
 0.94A 4wrzA-5x55A:
26.3		 4wrzA-5x55A:
21.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4XK8_A_PQNA845_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)
 0.27A 4xk8a-5oy01:
45.1		 4xk8a-5oy01:
8.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5A5Z_A_WJZA304_0 3q6v BETA-LACTAMASE

Serratia
fonticola 		VAL A 67
TRP A 87
HIS A 118
ASP A 120
HIS A 196
CYH A 221
ASN A 233
HIS A 263		 None
None
GOL A 1 (-3.4A)
ZN A 2 ( 2.4A)
GOL A 1 (-3.5A)
ZN A 2 ( 2.2A)
GOL A 1 (-3.4A)
ZN A 2 ( 3.3A)
 0.50A 5a5zA-3q6vA:
27.1		 5a5zA-3q6vA:
23.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 1e6z CHITINASE B

Serratia
marcescens 		PHE A 51
GLY A 96
TRP A 97
GLU A 144
TYR A 214
ASP A 215
ARG A 294
TRP A 403		 NGO A 502 (-4.7A)
NGO A 502 ( 3.8A)
NAG A 503 ( 3.7A)
NGO A 502 (-3.4A)
NGO A 502 (-4.5A)
NGO A 502 ( 3.1A)
NAG A 503 ( 4.9A)
NGO A 502 (-3.5A)
 0.42A 5gqbA-1e6zA:
34.8		 5gqbA-1e6zA:
23.92
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.
5GQB_A_GCSA603_1 1hkk CHITOTRIOSIDASE-1

Homo sapiens 		PHE A 58
GLY A 98
TRP A 99
GLU A 140
TYR A 212
ASP A 213
ARG A 269
TRP A 358		 AMI A1388 (-4.8A)
AMI A1388 ( 3.7A)
NAA A1390 ( 4.3A)
AMI A1388 ( 3.3A)
AMI A1388 (-4.8A)
AMI A1388 ( 2.9A)
NAA A1389 (-3.2A)
AMI A1388 (-3.5A)
 0.53A 5gqbA-1hkkA:
44.5		 5gqbA-1hkkA:
22.05
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.
5GQB_A_GCSA603_1 1itx GLYCOSYL HYDROLASE

Bacillus
circulans 		PHE A 77
GLY A 163
TRP A 164
GLU A 204
TYR A 279
ASP A 280
ARG A 340
TRP A 433		 GOL A1007 (-4.8A)
GOL A1007 ( 3.9A)
None
GOL A1007 (-3.7A)
GOL A1007 ( 4.8A)
None
None
GOL A1007 (-4.8A)
 0.38A 5gqbA-1itxA:
46.6		 5gqbA-1itxA:
29.65
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.
5GQB_A_GCSA603_1 1kfw CHITINASE B

Arthrobacter sp.
TAD20 		PHE A 55
GLY A 135
TRP A 136
GLU A 192
TYR A 271
ASP A 272
ARG A 330
TRP A 412		 None
None
None
GOL A 530 (-3.9A)
GOL A 530 (-4.8A)
GOL A 530 (-3.7A)
None
None
 0.32A 5gqbA-1kfwA:
41.3		 5gqbA-1kfwA:
26.51
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.
5GQB_A_GCSA603_1 1wb0 CHITOTRIOSIDASE 1

Homo sapiens 		PHE A 58
GLY A 98
TRP A 99
GLU A 140
TYR A 212
ASP A 213
ARG A 269
TRP A 360		 None
 0.48A 5gqbA-1wb0A:
44.2		 5gqbA-1wb0A:
20.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 1wno CHITINASE

Aspergillus
fumigatus 		PHE A 38
GLY A 98
TRP A 99
GLU A 139
TYR A 207
ASP A 208
ARG A 263
TRP A 346		 None
 0.66A 5gqbA-1wnoA:
43.3		 5gqbA-1wnoA:
24.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 3g6l CHITINASE

Clonostachys
rosea 		PHE A 74
GLY A 133
TRP A 134
GLU A 174
TYR A 242
ASP A 243
ARG A 298
TRP A 381		 None
 0.65A 5gqbA-3g6lA:
43.8		 5gqbA-3g6lA:
25.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 3qok PUTATIVE CHITINASE
II

Klebsiella
pneumoniae 		PHE A 58
GLY A 113
TRP A 114
GLU A 153
TYR A 222
ASP A 223
ARG A 278
TRP A 395		 None
 0.51A 5gqbA-3qokA:
36.8		 5gqbA-3qokA:
24.62
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.
5GQB_A_GCSA603_1 3w4r CHITINASE

Ostrinia
furnacalis 		PHE A 61
GLY A 106
TRP A 107
GLU A 148
TYR A 217
ASP A 218
ARG A 274
TRP A 372		 None
 0.54A 5gqbA-3w4rA:
43.0		 5gqbA-3w4rA:
22.56
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 3wl1 CHITINASE

Ostrinia
furnacalis 		PHE A 61
GLY A 106
TRP A 107
GLU A 148
TYR A 217
ASP A 218
ARG A 274
TRP A 372		 NAG A 501 (-4.5A)
NAG A 501 (-3.6A)
NAG A 505 ( 3.4A)
NAG A 501 (-2.7A)
NAG A 501 (-4.6A)
NAG A 501 ( 3.2A)
NAG A 505 ( 3.6A)
NAG A 501 (-3.7A)
 0.52A 5gqbA-3wl1A:
43.0		 5gqbA-3wl1A:
24.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 4q22 GLYCOSIDE
HYDROLASE FAMILY
18

Serratia
proteamaculans 		PHE A 58
GLY A 113
TRP A 114
GLU A 153
TYR A 222
ASP A 223
ARG A 278
TRP A 395		 None
ACT A 502 ( 4.6A)
None
ACT A 502 (-3.8A)
GOL A 504 ( 4.6A)
GOL A 504 (-2.7A)
GOL A 504 (-4.1A)
GOL A 504 (-3.7A)
 0.51A 5gqbA-4q22A:
36.9		 5gqbA-4q22A:
25.52
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.
5GQB_A_GCSA603_1 4txg CHITINASE

Chromobacterium
violaceum 		PHE A 190
GLY A 254
TRP A 255
GLU A 314
TYR A 397
ASP A 398
ARG A 466
TRP A 603		 None
None
None
CS A 803 (-2.9A)
CS A 812 (-4.4A)
CS A 812 (-4.0A)
None
CS A 812 ( 4.2A)
 0.60A 5gqbA-4txgA:
32.5		 5gqbA-4txgA:
24.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 4w5u CHITINASE

Streptomyces
thermoviolaceus 		PHE B 78
GLY B 141
TRP B 142
GLU B 183
TYR B 250
ASP B 251
ARG B 307
TRP B 388		 None
None
MLI B 501 ( 3.8A)
None
None
MLI B 501 ( 4.7A)
None
None
 0.67A 5gqbA-4w5uB:
45.4		 5gqbA-4w5uB:
29.41
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.
5GQB_A_GCSA603_1 5gzt CHITINASE

Paenibacillus sp.
FPU-7 		PHE B 590
GLY B 651
TRP B 652
GLU B 691
TYR B 766
ASP B 767
ARG B 818
TRP B 905		 None
 0.53A 5gqbA-5gztB:
41.7		 5gqbA-5gztB:
20.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 5gzt CHITINASE

Paenibacillus sp.
FPU-7 		PHE B1077
GLY B1137
TRP B1138
GLU B1177
TYR B1252
ASP B1253
ARG B1306
TRP B1396		 None
 0.79A 5gqbA-5gztB:
41.7		 5gqbA-5gztB:
20.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 5gzu CHITINASE

Paenibacillus sp.
FPU-7 		PHE A 590
GLY A 651
TRP A 652
GLU A 691
TYR A 766
ASP A 767
ARG A 818
TRP A 905		 None
 0.63A 5gqbA-5gzuA:
43.2		 5gqbA-5gzuA:
23.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 5gzu CHITINASE

Paenibacillus sp.
FPU-7 		PHE A1077
GLY A1137
TRP A1138
GLU A1177
TYR A1252
ASP A1253
ARG A1306
TRP A1396		 None
 0.73A 5gqbA-5gzuA:
43.2		 5gqbA-5gzuA:
23.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5GQB_A_GCSA603_1 5zl9 CHITINASE AB

Serratia
marcescens 		PHE A 191
GLY A 274
TRP A 275
GLU A 315
TYR A 392
ASP A 393
ARG A 448
TRP A 541		 GOL A 706 (-4.9A)
GOL A 706 ( 4.1A)
None
GOL A 706 (-3.3A)
GOL A 706 (-4.8A)
GOL A 703 (-3.0A)
GOL A 703 (-4.0A)
GOL A 706 ( 3.8A)
 0.30A 5gqbA-5zl9A:
64.5		 5gqbA-5zl9A:
24.00
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.
5TT3_F_EZLF302_1 1jd0 CARBONIC ANHYDRASE
XII

Homo sapiens 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 901 ( 3.2A)
ZN A 901 ( 3.2A)
ZN A 901 ( 3.1A)
AZM A1400 (-4.6A)
AZM A1400 ( 4.9A)
AZM A1400 (-3.9A)
AZM A1400 (-3.6A)
None
 0.44A 5tt3F-1jd0A:
25.1		 5tt3F-1jd0A:
29.09
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.
5TT3_F_EZLF302_1 1rj6 CARBONIC ANHYDRASE
XIV

Mus musculus 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 601 ( 3.3A)
ZN A 601 (-3.3A)
ZN A 601 ( 3.2A)
AZM A 400 (-4.8A)
None
AZM A 400 (-3.7A)
AZM A 400 (-3.6A)
None
 0.48A 5tt3F-1rj6A:
25.1		 5tt3F-1rj6A:
28.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5TT3_F_EZLF302_1 1urt CARBONIC ANHYDRASE
V

Mus musculus 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 280 (-3.2A)
ZN A 280 (-3.2A)
ZN A 280 (-3.2A)
None
None
None
ZN A 280 ( 4.9A)
None
 0.52A 5tt3F-1urtA:
22.2		 5tt3F-1urtA:
26.88
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.
5TT3_F_EZLF302_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
TRP A 227		 ZN A 283 ( 3.2A)
ZN A 283 (-3.2A)
ZN A 283 ( 3.1A)
ACY A 279 ( 4.7A)
None
ACY A 279 (-4.3A)
ACY A 279 (-3.4A)
None
 0.49A 5tt3F-1y7wA:
22.9		 5tt3F-1y7wA:
23.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5TT3_F_EZLF302_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
TRP A 270		 ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
 0.49A 5tt3F-3b1bA:
24.4		 5tt3F-3b1bA:
25.46
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.
5TT3_F_EZLF302_1 3da2 CARBONIC ANHYDRASE
13

Homo sapiens 		HIS A 95
HIS A 97
HIS A 120
VAL A 122
VAL A 144
LEU A 199
THR A 200
TRP A 210		 ZN A 301 ( 3.6A)
ZN A 301 ( 3.5A)
ZN A 301 ( 3.2A)
4MD A 401 ( 4.6A)
4MD A 401 ( 4.4A)
4MD A 401 (-4.2A)
4MD A 401 (-3.2A)
None
 0.48A 5tt3F-3da2A:
25.6		 5tt3F-3da2A:
28.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5TT3_F_EZLF302_1 3ml5 CARBONIC ANHYDRASE
7

Homo sapiens 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 263 ( 3.2A)
ZN A 263 ( 3.2A)
ZN A 263 ( 3.1A)
AZM A 264 (-4.7A)
AZM A 264 ( 4.9A)
AZM A 264 (-3.4A)
AZM A 264 (-3.4A)
None
 0.38A 5tt3F-3ml5A:
25.5		 5tt3F-3ml5A:
28.67
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.
5TT3_F_EZLF302_1 3q31 CARBONIC ANHYDRASE

Aspergillus
oryzae 		HIS A 123
HIS A 125
HIS A 142
VAL A 144
VAL A 154
LEU A 214
THR A 215
TRP A 225		 ZN A 1 ( 3.2A)
ZN A 1 (-3.3A)
ZN A 1 ( 3.2A)
None
MLT A 3 (-4.6A)
MLT A 3 ( 4.2A)
MLT A 3 ( 4.3A)
MLT A 3 (-4.9A)
 0.54A 5tt3F-3q31A:
25.5		 5tt3F-3q31A:
29.17
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.
5TT3_F_EZLF302_1 5cjf CARBONIC ANHYDRASE
14

Homo sapiens 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 (-3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
520 A 302 ( 4.9A)
520 A 302 ( 4.9A)
520 A 302 (-3.6A)
520 A 302 (-3.4A)
None
 0.50A 5tt3F-5cjfA:
24.9		 5tt3F-5cjfA:
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.
5TT3_F_EZLF302_1 5ezt CARBONIC ANHYDRASE
2

Bos taurus 		HIS X 93
HIS X 95
HIS X 118
VAL X 120
VAL X 141
LEU X 196
THR X 197
TRP X 207		 ZN X 301 (-3.2A)
ZN X 301 (-3.2A)
ZN X 301 (-3.1A)
None
None
None
ZN X 301 ( 4.4A)
None
 0.42A 5tt3F-5eztX:
25.5		 5tt3F-5eztX:
28.11
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.
5TT3_F_EZLF302_1 5jn9 CARBONIC ANHYDRASE
4

Homo sapiens 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.3A)
ZN A 301 ( 3.3A)
ZN A 301 ( 3.2A)
EZL A 302 (-4.7A)
EZL A 302 ( 4.7A)
EZL A 302 (-3.5A)
EZL A 302 (-3.4A)
None
 0.42A 5tt3F-5jn9A:
24.0		 5tt3F-5jn9A:
28.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5TT3_F_EZLF302_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
TRP A 212		 ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
 0.42A 5tt3F-6ekiA:
29.7		 5tt3F-6ekiA:
17.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5TT3_F_EZLF302_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
V14 A 302 (-4.7A)
None
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.45A 5tt3F-6fe1A:
24.6		 5tt3F-6fe1A:
21.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5V4V_A_NCAA402_0 5v4p NADPH
DEHYDROGENASE 3

Saccharomyces
cerevisiae 		THR A 37
TRP A 116
HIS A 191
ASN A 194
TYR A 196
PHE A 250
PRO A 295
TYR A 375		 HBA A 402 ( 3.9A)
HBA A 402 ( 4.8A)
FMN A 401 ( 3.5A)
HBA A 402 ( 3.7A)
HBA A 402 (-4.2A)
HBA A 402 ( 4.8A)
None
HBA A 402 ( 4.4A)
 0.16A 5v4vA-5v4pA:
75.5		 5v4vA-5v4pA:
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.
5V4V_B_NCAB402_0 5v4p NADPH
DEHYDROGENASE 3

Saccharomyces
cerevisiae 		THR A 37
TRP A 116
HIS A 191
ASN A 194
TYR A 196
PHE A 250
PRO A 295
TYR A 375		 HBA A 402 ( 3.9A)
HBA A 402 ( 4.8A)
FMN A 401 ( 3.5A)
HBA A 402 ( 3.7A)
HBA A 402 (-4.2A)
HBA A 402 ( 4.8A)
None
HBA A 402 ( 4.4A)
 0.17A 5v4vB-5v4pA:
75.4		 5v4vB-5v4pA:
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.
5VLM_A_CVIA301_1 5vlg REGULATORY PROTEIN
TETR

[Enterobacter]
lignolyticus 		GLY A 88
TRP A 101
ARG A 102
GLN A 105
TRP A 125
VAL A 159
ASP A 163
TYR A 166		 MGR A 300 ( 2.9A)
MGR A 300 (-3.6A)
MGR A 300 (-4.3A)
MGR A 300 ( 3.0A)
MGR A 300 (-3.5A)
MGR A 300 (-4.4A)
MGR A 300 (-3.5A)
MGR A 300 (-3.0A)
 0.37A 5vlmA-5vlgA:
30.0		 5vlmA-5vlgA:
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.
5VLM_B_CVIB301_1 5vlg REGULATORY PROTEIN
TETR

[Enterobacter]
lignolyticus 		GLY A 88
TRP A 101
ARG A 102
GLN A 105
TYR A 118
TRP A 125
ASP A 163
ASP A 175		 MGR A 300 ( 2.9A)
MGR A 300 (-3.6A)
MGR A 300 (-4.3A)
MGR A 300 ( 3.0A)
None
MGR A 300 (-3.5A)
MGR A 300 (-3.5A)
MGR A 300 ( 4.3A)
 0.39A 5vlmB-5vlgA:
29.7		 5vlmB-5vlgA:
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.
5VLM_F_CVIF301_1 5vlg REGULATORY PROTEIN
TETR

[Enterobacter]
lignolyticus 		ILE A 98
TRP A 101
ARG A 102
GLN A 105
TYR A 118
TRP A 125
VAL A 159
ASP A 175		 MGR A 300 (-3.1A)
MGR A 300 (-3.6A)
MGR A 300 (-4.3A)
MGR A 300 ( 3.0A)
None
MGR A 300 (-3.5A)
MGR A 300 (-4.4A)
MGR A 300 ( 4.3A)
 0.48A 5vlmF-5vlgA:
29.2		 5vlmF-5vlgA:
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.
5Y1Y_A_HNQA201_1 6dne BROMODOMAIN-CONTAI
NING PROTEIN 4

Homo sapiens 		PRO A 82
VAL A 87
LEU A 92
LEU A 94
CYH A 136
TYR A 139
ASN A 140
ILE A 146		 H1V A 501 (-4.6A)
H1V A 501 ( 4.4A)
H1V A 501 (-4.2A)
H1V A 501 (-4.7A)
H1V A 501 ( 4.2A)
None
H1V A 501 (-3.2A)
H1V A 501 (-3.8A)
 0.46A 5y1yA-6dneA:
23.4		 5y1yA-6dneA:
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.
6CB4_A_BEZA501_0 1dgr CANAVALIN
CANAVALIN

Canavalia
ensiformis;
Canavalia
ensiformis 		ASN X 284
LEU X 286
HIS X 297
ASN X 299
VAL X 304
LEU X 306
ILE Y 348
ARG Y 376		 PO4 X1500 ( 4.0A)
None
PO4 X1500 (-4.1A)
PO4 X1500 (-3.2A)
PO4 X1500 ( 4.8A)
None
PO4 X1500 ( 4.2A)
PO4 X1500 (-3.7A)
 0.33A 6cb4A-1dgrX:
3.9		 6cb4A-1dgrX:
27.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6CBZ_A_ESTA601_1 5toa ESTROGEN RECEPTOR
BETA

Homo sapiens 		MET A 295
LEU A 298
GLU A 305
LEU A 339
MET A 340
ARG A 346
HIS A 475
LEU A 476		 EST A 601 ( 4.4A)
EST A 601 (-4.1A)
EST A 601 (-2.4A)
EST A 601 (-3.9A)
EST A 601 ( 4.8A)
EST A 601 (-4.1A)
EST A 601 (-4.4A)
EST A 601 (-3.5A)
 0.34A 6cbzA-5toaA:
31.6		 6cbzA-5toaA:
28.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6FBO_A_ADNA406_0 4odj S-ADENOSYLMETHIONI
NE SYNTHASE

Cryptosporidium
hominis 		HIS A 34
PRO A 35
ASP A 187
LYS A 189
SER A 214
SER A 255
PHE A 258
ASP A 266		 SAM A 500 ( 3.8A)
SAM A 500 (-4.3A)
SAM A 500 (-2.8A)
3PO A 501 ( 2.7A)
SAM A 500 ( 4.0A)
SAM A 500 (-2.7A)
SAM A 500 (-3.5A)
SAM A 500 (-3.3A)
 0.23A 6fboA-4odjA:
60.4		 6fboA-4odjA:
12.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6FCD_A_ADNA405_0 4odj S-ADENOSYLMETHIONI
NE SYNTHASE

Cryptosporidium
hominis 		HIS A 34
PRO A 35
ASP A 187
LYS A 189
SER A 214
SER A 255
PHE A 258
ASP A 266		 SAM A 500 ( 3.8A)
SAM A 500 (-4.3A)
SAM A 500 (-2.8A)
3PO A 501 ( 2.7A)
SAM A 500 ( 4.0A)
SAM A 500 (-2.7A)
SAM A 500 (-3.5A)
SAM A 500 (-3.3A)
 0.23A 6fcdA-4odjA:
60.0		 6fcdA-4odjA:
12.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6HUO_D_08HD501_0 6dw1


;
 		TYR D 58
ASN D 60
PHE D 77
PHE C 99
HIS C 101
VAL C 202
SER C 204
TYR C 209		 None
 0.61A 6huoC-6dw1D:
29.7
6huoD-6dw1D:
29.0		 6huoC-6dw1D:
undetectable
6huoD-6dw1D:
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.
6HZP_A_FVTA501_0 6exs PEPTIDE ABC
TRANSPORTER
PERMEASE

Staphylococcus
hominis 		TYR A 41
VAL A 166
ASN A 167
GLN A 310
ASN A 347
PRO A 348
ILE A 351
GLU A 418		 C3H A 514 (-4.0A)
None
C3H A 514 (-3.6A)
C3H A 514 (-3.5A)
C3H A 514 (-4.0A)
C3H A 514 (-4.1A)
None
None
 0.24A 6hzpA-6exsA:
62.6		 6hzpA-6exsA:
undetectable