Potential binding sites containing ten 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.
1W76_B_GNTB1538_1 6arx ACETYLCHOLINESTERA
SE

Anopheles gambiae 		ASP A 233
TRP A 245
GLY A 278
GLY A 279
TYR A 282
GLU A 359
SER A 360
PHE A 449
PHE A 490
HIS A 600		 None
 0.38A 1w76B-6arxA:
61.0		 1w76B-6arxA:
13.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1YV5_A_RISA901_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.30A 1yv5A-1rqjA:
29.6		 1yv5A-1rqjA:
27.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1YV5_A_RISA901_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.47A 1yv5A-3q1oA:
31.0		 1yv5A-3q1oA:
27.37
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.
2F8Z_F_ZOLF5001_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.38A 2f8zF-1rqjA:
31.6		 2f8zF-1rqjA:
27.35
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.
2F8Z_F_ZOLF5001_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.51A 2f8zF-3q1oA:
31.5		 2f8zF-3q1oA:
26.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2F9K_F_ZOLF9001_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.30A 2f9kF-1rqjA:
30.2		 2f9kF-1rqjA:
27.35
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.
2F9K_F_ZOLF9001_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.48A 2f9kF-3q1oA:
31.3		 2f9kF-3q1oA:
26.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3DCW_A_EZLA301_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
THR A 261
PRO A 263
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
None
None
 0.34A 3dcwA-3b1bA:
25.0		 3dcwA-3b1bA:
25.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3DCW_A_EZLA301_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
THR A 203
PRO A 205
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
None
None
 0.25A 3dcwA-6ekiA:
30.0		 3dcwA-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.
3DCW_A_EZLA301_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
THR A 200
PRO A 202
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)
V14 A 302 (-3.5A)
None
None
 0.36A 3dcwA-6fe1A:
34.1		 3dcwA-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.
3DD0_A_EZLA301_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
THR A 261
PRO A 263
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
None
None
 0.33A 3dd0A-3b1bA:
24.9		 3dd0A-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.
3DD0_A_EZLA301_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
THR A 203
PRO A 205
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
None
None
 0.25A 3dd0A-6ekiA:
29.9		 3dd0A-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.
3DD0_A_EZLA301_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
THR A 200
PRO A 202
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)
V14 A 302 (-3.5A)
None
None
 0.36A 3dd0A-6fe1A:
33.9		 3dd0A-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.
3EZ3_D_ZOLD397_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.33A 3ez3D-1rqjA:
28.8		 3ez3D-1rqjA:
24.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3EZ3_D_ZOLD397_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.45A 3ez3D-3q1oA:
29.9		 3ez3D-3q1oA:
26.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3EZ3_D_ZOLD397_1 4e1e FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma cruzi 		LEU A 95
ASP A 98
ASP A 102
ARG A 107
GLN A 167
LYS A 207
THR A 208
GLN A 247
ASP A 250
LYS A 264		 None
MG A 403 (-2.5A)
MG A 403 (-2.4A)
0MW A 404 (-2.7A)
0MW A 404 (-3.7A)
0MW A 404 (-2.8A)
IPE A 405 ( 4.6A)
0MW A 404 ( 3.8A)
MG A 401 (-2.7A)
0MW A 404 ( 3.0A)
 0.48A 3ez3D-4e1eA:
44.0		 3ez3D-4e1eA:
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.
3EZ3_D_ZOLD397_1 5ahu FARNESYL
PYROPHOSPHATE
SYNTHASE

Trypanosoma
brucei 		LEU B 100
ASP B 103
ASP B 107
ARG B 112
GLN B 172
LYS B 212
THR B 213
GLN B 252
ASP B 255
LYS B 269		 None
MG B1370 (-2.5A)
MG B1369 (-2.2A)
G76 B1368 (-2.8A)
G76 B1368 ( 4.1A)
G76 B1368 (-2.8A)
G76 B1368 (-4.2A)
G76 B1368 ( 4.0A)
MG B1371 ( 3.0A)
G76 B1368 (-3.1A)
 0.54A 3ez3D-5ahuB:
32.5		 3ez3D-5ahuB:
25.94
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.
3FHJ_A_TRPA1001_0 6dfu TRYPTOPHAN--TRNA
LIGASE

Haemophilus
influenzae 		GLY A 9
GLN A 11
VAL A 42
HIS A 45
MET A 132
ASP A 135
ILE A 136
VAL A 144
VAL A 146
GLN A 150		 TRP A 501 (-3.5A)
TRP A 501 (-4.2A)
TRP A 501 ( 4.6A)
TRP A 501 (-4.0A)
TRP A 501 (-3.5A)
TRP A 501 (-3.9A)
None
None
None
TRP A 501 (-3.3A)
 0.78A 3fhjA-6dfuA:
40.2		 3fhjA-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.
3FHJ_C_TRPC1001_0 6dfu TRYPTOPHAN--TRNA
LIGASE

Haemophilus
influenzae 		GLY A 9
GLN A 11
VAL A 42
HIS A 45
MET A 132
ASP A 135
ILE A 136
VAL A 144
VAL A 146
GLN A 150		 TRP A 501 (-3.5A)
TRP A 501 (-4.2A)
TRP A 501 ( 4.6A)
TRP A 501 (-4.0A)
TRP A 501 (-3.5A)
TRP A 501 (-3.9A)
None
None
None
TRP A 501 (-3.3A)
 0.76A 3fhjC-6dfuA:
37.3		 3fhjC-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.
3FHJ_E_TRPE1001_0 6dfu TRYPTOPHAN--TRNA
LIGASE

Haemophilus
influenzae 		GLY A 9
GLN A 11
VAL A 42
HIS A 45
MET A 132
ASP A 135
ILE A 136
VAL A 144
VAL A 146
GLN A 150		 TRP A 501 (-3.5A)
TRP A 501 (-4.2A)
TRP A 501 ( 4.6A)
TRP A 501 (-4.0A)
TRP A 501 (-3.5A)
TRP A 501 (-3.9A)
None
None
None
TRP A 501 (-3.3A)
 0.71A 3fhjE-6dfuA:
39.1		 3fhjE-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.
3H9U_A_ADNA439_1 6gbn -

- 		LEU A 55
HIS A 56
THR A 58
GLN A 60
THR A 61
LEU A 350
GLY A 355
HIS A 356
MET A 361
PHE A 365		 None
ADN A 501 (-3.9A)
ADN A 501 (-2.8A)
NA A 503 ( 3.2A)
ADN A 501 (-4.6A)
ADN A 501 ( 4.7A)
ADN A 501 (-3.8A)
ADN A 501 (-3.4A)
ADN A 501 (-3.6A)
None
 0.14A 3h9uA-6gbnA:
62.1		 3h9uA-6gbnA:
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.
3H9U_B_ADNB438_1 6f3m -

- 		HIS B 61
THR B 63
GLN B 65
THR B 66
ASN B 375
LEU B 376
GLY B 381
HIS B 382
MET B 387
PHE B 391		 ADN B 502 ( 4.0A)
ADN B 502 (-2.8A)
K B 504 ( 3.0A)
ADN B 502 (-4.6A)
NAD B 501 (-3.0A)
ADN B 502 ( 4.8A)
ADN B 502 ( 3.7A)
ADN B 502 (-3.4A)
ADN B 502 (-3.7A)
ADN B 502 (-4.9A)
 0.19A 3h9uB-6f3mB:
57.0		 3h9uB-6f3mB:
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.
3H9U_B_ADNB438_1 6gbn -

- 		HIS A 56
THR A 58
GLN A 60
THR A 61
ASN A 349
LEU A 350
GLY A 355
HIS A 356
MET A 361
PHE A 365		 ADN A 501 (-3.9A)
ADN A 501 (-2.8A)
NA A 503 ( 3.2A)
ADN A 501 (-4.6A)
NAD A 502 (-3.1A)
ADN A 501 ( 4.7A)
ADN A 501 (-3.8A)
ADN A 501 (-3.4A)
ADN A 501 (-3.6A)
None
 0.15A 3h9uB-6gbnA:
62.1		 3h9uB-6gbnA:
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.
3H9U_C_ADNC438_1 6gbn -

- 		LEU A 55
HIS A 56
THR A 58
GLN A 60
THR A 61
LEU A 350
GLY A 355
HIS A 356
MET A 361
PHE A 365		 None
ADN A 501 (-3.9A)
ADN A 501 (-2.8A)
NA A 503 ( 3.2A)
ADN A 501 (-4.6A)
ADN A 501 ( 4.7A)
ADN A 501 (-3.8A)
ADN A 501 (-3.4A)
ADN A 501 (-3.6A)
None
 0.15A 3h9uC-6gbnA:
62.3		 3h9uC-6gbnA:
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.
3H9U_D_ADND438_1 6gbn -

- 		LEU A 55
HIS A 56
THR A 58
GLN A 60
THR A 61
LEU A 350
GLY A 355
HIS A 356
MET A 361
PHE A 365		 None
ADN A 501 (-3.9A)
ADN A 501 (-2.8A)
NA A 503 ( 3.2A)
ADN A 501 (-4.6A)
ADN A 501 ( 4.7A)
ADN A 501 (-3.8A)
ADN A 501 (-3.4A)
ADN A 501 (-3.6A)
None
 0.14A 3h9uD-6gbnA:
62.3		 3h9uD-6gbnA:
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.
3IBA_A_ZOLA901_1 6b07 FARNESYL
DIPHOSPHATE
SYNTHASE

Choristoneura
fumiferana 		ASP A 147
ASP A 151
ARG A 156
GLN A 215
LYS A 244
THR A 245
TYR A 248
GLN A 284
ASP A 287
LYS A 301		 MG A 402 (-2.6A)
MG A 402 (-2.5A)
C6M A 401 (-2.7A)
C6M A 401 (-3.3A)
C6M A 401 (-2.6A)
C6M A 401 (-3.6A)
None
C6M A 401 (-3.7A)
MG A 404 ( 2.7A)
C6M A 401 (-2.9A)
 0.44A 3ibaA-6b07A:
43.8		 3ibaA-6b07A:
12.36
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.
3IHZ_A_FK5A501_1 5v8t UBIQUITIN-LIKE
PROTEIN
SMT3,PEPTIDYL-PROL
YL CIS-TRANS
ISOMERASE

Burkholderia
pseudomallei;
Saccharomyces
cerevisiae 		TYR A 33
ASP A 44
ARG A 49
PHE A 53
VAL A 62
ILE A 63
TRP A 66
TYR A 89
ILE A 98
PHE A 106		 8ZV A 201 (-3.8A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-4.0A)
8ZV A 201 (-3.3A)
8ZV A 201 (-4.6A)
8ZV A 201 ( 4.8A)
8ZV A 201 (-4.6A)
 0.47A 3ihzA-5v8tA:
20.2		 3ihzA-5v8tA:
20.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3N46_F_ZOLF354_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.32A 3n46F-1rqjA:
30.0		 3n46F-1rqjA:
27.35
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.
3N46_F_ZOLF354_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.50A 3n46F-3q1oA:
31.2		 3n46F-3q1oA:
26.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UF8_A_FK5A114_1 2vn1 70 KDA
PEPTIDYLPROLYL
ISOMERASE

Plasmodium
falciparum 		TYR A 44
ASP A 56
ARG A 61
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 (-3.4A)
FK5 A 501 (-3.9A)
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)
 0.32A 3uf8A-2vn1A:
20.3		 3uf8A-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.
3UF8_A_FK5A114_1 3pa7 70 KDA
PEPTIDYLPROLYL
ISOMERASE,
PUTATIVE

Plasmodium vivax 		TYR A 43
ASP A 55
ARG A 60
PHE A 64
VAL A 73
ILE A 74
TRP A 77
TYR A 100
ILE A 109
PHE A 117		 None
 0.64A 3uf8A-3pa7A:
19.9		 3uf8A-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.
3UF8_A_FK5A114_1 5b8i PEPTIDYL-PROLYL
CIS-TRANS
ISOMERASE

Coccidioides
immitis 		TYR C 36
ASP C 56
ARG C 61
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 (-3.8A)
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)
 0.42A 3uf8A-5b8iC:
18.1		 3uf8A-5b8iC:
28.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UF8_A_FK5A114_1 5i98 FK506-BINDING
PROTEIN 1

Candida albicans 		TYR A 30
ASP A 41
ARG A 46
PHE A 50
VAL A 59
ILE A 60
TRP A 63
TYR A 97
ILE A 106
PHE A 114		 None
 0.59A 3uf8A-5i98A:
18.3		 3uf8A-5i98A:
30.00
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.
3UQA_A_FK5A114_1 2vn1 70 KDA
PEPTIDYLPROLYL
ISOMERASE

Plasmodium
falciparum 		TYR A 44
ASP A 56
ARG A 61
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 (-3.4A)
FK5 A 501 (-3.9A)
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)
 0.35A 3uqaA-2vn1A:
20.1		 3uqaA-2vn1A:
29.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UQA_A_FK5A114_1 3pa7 70 KDA
PEPTIDYLPROLYL
ISOMERASE,
PUTATIVE

Plasmodium vivax 		TYR A 43
ASP A 55
ARG A 60
PHE A 64
VAL A 73
ILE A 74
TRP A 77
TYR A 100
ILE A 109
PHE A 117		 None
 0.67A 3uqaA-3pa7A:
19.6		 3uqaA-3pa7A:
28.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UQA_A_FK5A114_1 5b8i PEPTIDYL-PROLYL
CIS-TRANS
ISOMERASE

Coccidioides
immitis 		TYR C 36
ASP C 56
ARG C 61
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 (-3.8A)
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)
 0.33A 3uqaA-5b8iC:
18.1		 3uqaA-5b8iC:
28.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3UQA_A_FK5A114_1 5i98 FK506-BINDING
PROTEIN 1

Candida albicans 		TYR A 30
ASP A 41
ARG A 46
PHE A 50
VAL A 59
ILE A 60
TRP A 63
TYR A 97
ILE A 106
PHE A 114		 None
 0.64A 3uqaA-5i98A:
18.3		 3uqaA-5i98A:
30.00
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.
4COQ_A_SANA300_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.21A 4coqA-3b1bA:
28.4		 4coqA-3b1bA:
28.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4COQ_A_SANA300_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.17A 4coqA-6ekiA:
37.1		 4coqA-6ekiA:
23.58
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.
4COQ_A_SANA300_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.34A 4coqA-6fe1A:
29.9		 4coqA-6fe1A:
18.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4DZ3_A_FK5A201_1 5v8t UBIQUITIN-LIKE
PROTEIN
SMT3,PEPTIDYL-PROL
YL CIS-TRANS
ISOMERASE

Burkholderia
pseudomallei;
Saccharomyces
cerevisiae 		TYR A 33
ASP A 44
ARG A 49
PHE A 53
VAL A 62
ILE A 63
TRP A 66
TYR A 89
ILE A 98
PHE A 106		 8ZV A 201 (-3.8A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-4.0A)
8ZV A 201 (-3.3A)
8ZV A 201 (-4.6A)
8ZV A 201 ( 4.8A)
8ZV A 201 (-4.6A)
 0.51A 4dz3A-5v8tA:
24.1		 4dz3A-5v8tA:
22.03
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.
4DZ3_B_FK5B201_1 5v8t UBIQUITIN-LIKE
PROTEIN
SMT3,PEPTIDYL-PROL
YL CIS-TRANS
ISOMERASE

Burkholderia
pseudomallei;
Saccharomyces
cerevisiae 		TYR A 33
ASP A 44
ARG A 49
PHE A 53
VAL A 62
ILE A 63
TRP A 66
TYR A 89
ILE A 98
PHE A 106		 8ZV A 201 (-3.8A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-4.0A)
8ZV A 201 (-3.3A)
8ZV A 201 (-4.6A)
8ZV A 201 ( 4.8A)
8ZV A 201 (-4.6A)
 0.38A 4dz3B-5v8tA:
24.0		 4dz3B-5v8tA:
22.03
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.
4KPD_A_RISA405_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.32A 4kpdA-1rqjA:
31.2		 4kpdA-1rqjA:
26.17
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.
4KPD_A_RISA405_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.44A 4kpdA-3q1oA:
31.4		 4kpdA-3q1oA:
27.56
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.
4KQ5_A_ZOLA404_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.32A 4kq5A-1rqjA:
29.9		 4kq5A-1rqjA:
26.42
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.
4KQ5_A_ZOLA404_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.51A 4kq5A-3q1oA:
31.1		 4kq5A-3q1oA:
27.25
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.
4KQS_A_RISA405_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.31A 4kqsA-1rqjA:
31.2		 4kqsA-1rqjA:
26.42
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.
4KQS_A_RISA405_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.47A 4kqsA-3q1oA:
31.4		 4kqsA-3q1oA:
27.25
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.
4NKE_A_RISA404_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.52A 4nkeA-1rqjA:
30.1		 4nkeA-1rqjA:
25.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4NKE_A_RISA404_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.59A 4nkeA-3q1oA:
31.0		 4nkeA-3q1oA:
27.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4NUA_A_RISA901_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.56A 4nuaA-1rqjA:
30.3		 4nuaA-1rqjA:
25.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4NUA_A_RISA901_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.64A 4nuaA-3q1oA:
31.1		 4nuaA-3q1oA:
27.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4RXD_A_RISA1404_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.29A 4rxdA-1rqjA:
30.1		 4rxdA-1rqjA:
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.
4RXD_A_RISA1404_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.50A 4rxdA-3q1oA:
29.4		 4rxdA-3q1oA:
27.89
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.
4RXD_B_RISB1504_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.28A 4rxdB-1rqjA:
30.3		 4rxdB-1rqjA:
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.
4RXD_B_RISB1504_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.49A 4rxdB-3q1oA:
29.9		 4rxdB-3q1oA:
27.89
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.
4RXD_C_RISC1600_1 1rqj GERANYLTRANSTRANSF
ERASE

Escherichia coli 		LEU A 102
ASP A 105
ASP A 111
ARG A 116
GLN A 179
LYS A 202
THR A 203
GLN A 241
ASP A 244
LYS A 258		 None
MG A 907 (-2.5A)
MG A 909 (-2.4A)
RIS A 901 (-2.7A)
RIS A 901 (-3.2A)
RIS A 901 (-2.5A)
IPE A 900 ( 3.3A)
RIS A 901 ( 3.6A)
MG A 908 ( 2.7A)
RIS A 901 (-2.7A)
 0.28A 4rxdC-1rqjA:
30.4		 4rxdC-1rqjA:
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.
4RXD_C_RISC1600_1 3q1o GERANYLTRANSTRANSF
ERASE (ISPA)

Helicobacter
pylori 		LEU A 89
ASP A 92
ASP A 98
ARG A 103
GLN A 163
LYS A 186
THR A 187
GLN A 225
ASP A 228
LYS A 242		 DMA A 501 ( 4.8A)
MG A 400 ( 2.8A)
MG A 400 ( 3.2A)
DMA A 501 (-3.0A)
DMA A 501 (-3.6A)
DMA A 501 (-3.1A)
DMA A 500 (-3.4A)
DMA A 501 ( 3.8A)
DMA A 501 ( 3.5A)
DMA A 501 (-2.7A)
 0.49A 4rxdC-3q1oA:
29.9		 4rxdC-3q1oA:
27.89
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.
4XK8_B_PQNB842_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		TRP b 22
MET b 659
SER b 663
TRP b 664
ARG b 665
TRP b 668
ILE b 672
ALA b 696
LEU b 697
ALA b 702		 CLA b1841 ( 4.0A)
CLA b1807 ( 3.2A)
PQN b1844 (-3.7A)
None
None
PQN b1844 ( 3.4A)
CLA b1841 (-4.6A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
PQN b1844 (-3.1A)
 0.40A 4xk8B-5oy0b:
44.7		 4xk8B-5oy0b:
9.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN8_A_AZMA701_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.39A 5jn8A-1y7wA:
23.4		 5jn8A-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN8_A_AZMA701_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.36A 5jn8A-3b1bA:
24.1		 5jn8A-3b1bA:
25.32
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.
5JN8_A_AZMA701_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.33A 5jn8A-4g7aA:
27.8		 5jn8A-4g7aA:
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.
5JN8_A_AZMA701_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.36A 5jn8A-6ekiA:
26.6		 5jn8A-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN8_A_AZMA701_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.31A 5jn8A-6fe1A:
32.4		 5jn8A-6fe1A:
16.24
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.
5JN8_D_AZMD701_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
GLU A 122
HIS A 135
VAL A 137
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
ZN A 283 ( 3.2A)
ZN A 283 (-3.2A)
ZN A 283 ( 4.5A)
ZN A 283 ( 3.1A)
ACY A 279 ( 4.7A)
ACY A 279 (-4.3A)
ACY A 279 (-3.4A)
ACY A 279 ( 4.9A)
None
 0.33A 5jn8D-1y7wA:
23.5		 5jn8D-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN8_D_AZMD701_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
GLU A 169
HIS A 182
VAL A 184
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 ( 4.5A)
ZN A 378 (-3.1A)
None
None
ZN A 378 ( 4.5A)
None
None
 0.31A 5jn8D-3b1bA:
24.2		 5jn8D-3b1bA:
25.32
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.
5JN8_D_AZMD701_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
GLU A 95
HIS A 108
VAL A 110
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
AZM A 302 ( 4.6A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.27A 5jn8D-4g7aA:
27.5		 5jn8D-4g7aA:
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.
5JN8_D_AZMD701_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
GLU A 123
HIS A 136
VAL A 138
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 ( 4.7A)
ZN A 301 (-3.2A)
None
None
ZN A 301 (-4.4A)
None
None
 0.32A 5jn8D-6ekiA:
26.4		 5jn8D-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN8_D_AZMD701_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
GLU A 106
HIS A 119
VAL A 121
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.31A 5jn8D-6fe1A:
32.1		 5jn8D-6fe1A:
16.24
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.
5JN9_A_EZLA302_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.38A 5jn9A-1y7wA:
23.4		 5jn9A-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN9_A_EZLA302_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.34A 5jn9A-3b1bA:
24.2		 5jn9A-3b1bA:
25.32
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.
5JN9_A_EZLA302_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.33A 5jn9A-4g7aA:
27.8		 5jn9A-4g7aA:
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.
5JN9_A_EZLA302_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.33A 5jn9A-6ekiA:
26.7		 5jn9A-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN9_A_EZLA302_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.36A 5jn9A-6fe1A:
32.3		 5jn9A-6fe1A:
16.24
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.
5JN9_B_EZLB302_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.34A 5jn9B-1y7wA:
23.7		 5jn9B-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN9_B_EZLB302_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.34A 5jn9B-3b1bA:
24.0		 5jn9B-3b1bA:
25.32
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.
5JN9_B_EZLB302_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.33A 5jn9B-4g7aA:
28.3		 5jn9B-4g7aA:
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.
5JN9_B_EZLB302_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.35A 5jn9B-6ekiA:
27.2		 5jn9B-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN9_B_EZLB302_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.34A 5jn9B-6fe1A:
32.8		 5jn9B-6fe1A:
16.24
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.
5JN9_D_EZLD302_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.34A 5jn9D-1y7wA:
23.6		 5jn9D-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN9_D_EZLD302_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.30A 5jn9D-3b1bA:
24.1		 5jn9D-3b1bA:
25.32
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.
5JN9_D_EZLD302_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.29A 5jn9D-4g7aA:
27.5		 5jn9D-4g7aA:
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.
5JN9_D_EZLD302_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.31A 5jn9D-6ekiA:
26.4		 5jn9D-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JN9_D_EZLD302_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.34A 5jn9D-6fe1A:
32.0		 5jn9D-6fe1A:
16.24
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.
5JNC_B_6LHB302_0 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.30A 5jncB-1y7wA:
23.7		 5jncB-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_B_6LHB302_0 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.29A 5jncB-3b1bA:
24.0		 5jncB-3b1bA:
25.32
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.
5JNC_B_6LHB302_0 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.30A 5jncB-4g7aA:
28.3		 5jncB-4g7aA:
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.
5JNC_B_6LHB302_0 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.32A 5jncB-6ekiA:
27.1		 5jncB-6ekiA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5JNC_B_6LHB302_0 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.32A 5jncB-6fe1A:
32.8		 5jncB-6fe1A:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KU6_A_MZMA301_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.41A 5ku6A-1y7wA:
23.3		 5ku6A-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KU6_A_MZMA301_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.36A 5ku6A-3b1bA:
24.0		 5ku6A-3b1bA:
25.32
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.
5KU6_A_MZMA301_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.35A 5ku6A-4g7aA:
27.8		 5ku6A-4g7aA:
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.
5KU6_A_MZMA301_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.36A 5ku6A-6ekiA:
26.6		 5ku6A-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KU6_A_MZMA301_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.35A 5ku6A-6fe1A:
32.3		 5ku6A-6fe1A:
16.24
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.
5KU6_B_MZMB302_1 1y7w HALOTOLERANT
ALPHA-TYPE
CARBONIC ANHYDRASE
(DCA II)

Dunaliella salina 		GLN A 113
HIS A 115
HIS A 117
HIS A 135
VAL A 137
VAL A 153
LEU A 216
THR A 217
THR A 218
TRP A 227		 None
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)
ACY A 279 ( 4.9A)
None
 0.37A 5ku6B-1y7wA:
23.6		 5ku6B-1y7wA:
28.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KU6_B_MZMB302_1 3b1b CARBONIC ANHYDRASE
1

Chlamydomonas
reinhardtii 		GLN A 161
HIS A 163
HIS A 165
HIS A 182
VAL A 184
VAL A 201
LEU A 259
THR A 260
THR A 261
TRP A 270		 None
ZN A 378 (-3.2A)
ZN A 378 (-3.3A)
ZN A 378 (-3.1A)
None
None
None
ZN A 378 ( 4.5A)
None
None
 0.32A 5ku6B-3b1bA:
23.9		 5ku6B-3b1bA:
25.32
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.
5KU6_B_MZMB302_1 4g7a CARBONATE
DEHYDRATASE

Sulfurihydrogenib
ium sp. YO3AOP1 		GLN A 87
HIS A 89
HIS A 91
HIS A 108
VAL A 110
VAL A 120
LEU A 173
THR A 174
THR A 175
TRP A 184		 AZM A 302 (-4.4A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
ZN A 301 ( 3.1A)
AZM A 302 (-4.7A)
AZM A 302 ( 4.8A)
AZM A 302 (-3.8A)
AZM A 302 (-3.4A)
AZM A 302 (-3.4A)
None
 0.31A 5ku6B-4g7aA:
28.2		 5ku6B-4g7aA:
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.
5KU6_B_MZMB302_1 6eki CARBONIC ANHYDRASE

Persephonella
marina 		GLN A 115
HIS A 117
HIS A 119
HIS A 136
VAL A 138
VAL A 148
LEU A 201
THR A 202
THR A 203
TRP A 212		 None
ZN A 301 (-3.3A)
ZN A 301 (-3.3A)
ZN A 301 (-3.2A)
None
None
None
ZN A 301 (-4.4A)
None
None
 0.34A 5ku6B-6ekiA:
27.0		 5ku6B-6ekiA:
16.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5KU6_B_MZMB302_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		GLN A 92
HIS A 94
HIS A 96
HIS A 119
VAL A 121
VAL A 143
LEU A 198
THR A 199
THR A 200
TRP A 209		 V14 A 302 (-3.8A)
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)
V14 A 302 (-3.5A)
None
 0.32A 5ku6B-6fe1A:
32.7		 5ku6B-6fe1A:
16.24
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.
5OY0_B_PQNB1844_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Pisum sativum 		MET B 662
PHE B 663
SER B 666
TRP B 667
ARG B 668
TRP B 671
ILE B 675
ALA B 699
LEU B 700
ALA B 705		 CLA B9023 ( 3.3A)
PQN B5002 ( 4.3A)
PQN B5002 (-3.2A)
None
None
PQN B5002 ( 3.3A)
CLA B1238 (-3.9A)
PQN B5002 (-3.2A)
PQN B5002 (-3.7A)
PQN B5002 (-3.4A)
 0.45A 5oy0b-4rkuB:
43.5		 5oy0b-4rkuB:
10.22
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.
5ZBD_A_TRPA501_0 6esd FLAVIN-DEPENDENT
L-TRYPTOPHAN
OXIDASE VIOA

Chromobacterium
violaceum 		ARG B 64
TYR B 143
ALA B 145
HIS B 163
LEU B 267
TYR B 309
ASP B 311
VAL B 363
GLY B 396
TRP B 397		 CL B 502 ( 3.6A)
None
None
CL B 502 ( 4.9A)
FAD B 501 (-3.8A)
None
None
None
FAD B 501 ( 4.3A)
FAD B 501 (-4.9A)
 0.42A 5zbdA-6esdB:
60.3		 5zbdA-6esdB:
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.
5ZBD_B_TRPB501_0 6esd FLAVIN-DEPENDENT
L-TRYPTOPHAN
OXIDASE VIOA

Chromobacterium
violaceum 		ARG B 64
TYR B 143
ALA B 145
HIS B 163
LEU B 267
TYR B 309
ASP B 311
VAL B 363
GLY B 396
TRP B 397		 CL B 502 ( 3.6A)
None
None
CL B 502 ( 4.9A)
FAD B 501 (-3.8A)
None
None
None
FAD B 501 ( 4.3A)
FAD B 501 (-4.9A)
 0.45A 5zbdB-6esdB:
60.4		 5zbdB-6esdB:
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.
5ZOV_A_ASCA501_0 5zov -

- 		TYR A 87
HIS A 135
ILE A 136
GLN A 139
HIS A 194
GLN A 195
ARG A 288
ASP A 314
ALA A 316
ILE A 358		 ASC A 501 (-4.0A)
ASC A 501 (-4.0A)
None
ASC A 501 (-3.1A)
ASC A 501 (-4.0A)
ASC A 501 (-4.2A)
ASC A 501 (-3.0A)
ASC A 501 (-2.7A)
ASC A 501 (-3.6A)
ASC A 501 ( 4.9A)
 0.01A 5zovA-5zovA:
74.7		 5zovA-5zovA:
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.
6CBZ_B_ESTB602_1 5toa ESTROGEN RECEPTOR
BETA

Homo sapiens 		MET A 295
LEU A 301
ALA A 302
GLU A 305
LEU A 339
MET A 340
ARG A 346
ILE A 376
HIS A 475
LEU A 476		 EST A 601 ( 4.4A)
EST A 601 ( 4.3A)
EST A 601 ( 3.9A)
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 (-4.4A)
EST A 601 (-3.5A)
 0.44A 6cbzB-5toaA:
31.4		 6cbzB-5toaA:
28.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6MKE_C_FK5C201_1 5v8t UBIQUITIN-LIKE
PROTEIN
SMT3,PEPTIDYL-PROL
YL CIS-TRANS
ISOMERASE

Saccharomyces
cerevisiae;
Burkholderia
pseudomallei 		TYR A 33
ASP A 44
ARG A 49
PHE A 53
VAL A 62
ILE A 63
TRP A 66
TYR A 89
ILE A 98
PHE A 106		 8ZV A 201 (-3.8A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-4.0A)
8ZV A 201 (-3.3A)
8ZV A 201 (-4.6A)
8ZV A 201 ( 4.8A)
8ZV A 201 (-4.6A)
 0.43A 6mkeC-5v8tA:
20.3		 6mkeC-5v8tA:
29.03
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.
6MKE_D_FK5D201_1 5v8t UBIQUITIN-LIKE
PROTEIN
SMT3,PEPTIDYL-PROL
YL CIS-TRANS
ISOMERASE

Saccharomyces
cerevisiae;
Burkholderia
pseudomallei 		TYR A 33
ASP A 44
ARG A 49
PHE A 53
VAL A 62
ILE A 63
TRP A 66
TYR A 89
ILE A 98
PHE A 106		 8ZV A 201 (-3.8A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-3.9A)
8ZV A 201 (-3.6A)
8ZV A 201 (-4.0A)
8ZV A 201 (-3.3A)
8ZV A 201 (-4.6A)
8ZV A 201 ( 4.8A)
8ZV A 201 (-4.6A)
 0.42A 6mkeD-5v8tA:
20.3		 6mkeD-5v8tA:
29.03