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.
1STF_E_CCSE25_0 1xkg MAJOR MITE FECAL
ALLERGEN DER P 1

Dermatophagoides
pteronyssinus 		GLN A 108
GLY A 112
SER A 113
TRP A 115
PHE A 117
SER A 118
HIS A 250
ALA A 251		 None
GOL A 602 ( 4.9A)
None
None
SO4 A 501 (-4.7A)
None
None
GOL A 602 (-3.9A)
 0.52A 1stfE-1xkgA:
28.4
1stfI-1xkgA:
undetectable		 1stfE-1xkgA:
23.60
1stfI-1xkgA:
15.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1STF_E_CCSE25_0 2pbh PROCATHEPSIN B

Homo sapiens 		GLN A 23
GLY A 27
SER A 28
TRP A 30
PHE A 32
HIS A 199
ALA A 200
GLY A 43		 None
 0.54A 1stfE-2pbhA:
24.8
1stfI-2pbhA:
undetectable		 1stfE-2pbhA:
28.05
1stfI-2pbhA:
14.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1STF_E_CCSE25_0 3qt4 CATHEPSIN-L-LIKE
MIDGUT CYSTEINE
PROTEINASE

Tenebrio molitor 		GLN A 116
GLY A 120
SER A 121
TRP A 123
PHE A 125
SER A 126
HIS A 259
GLY A 77		 PO4 A 401 (-3.5A)
PO4 A 401 (-3.1A)
None
None
None
None
PO4 A 401 (-3.6A)
PO4 A 401 ( 2.8A)
 0.44A 1stfE-3qt4A:
29.3
1stfI-3qt4A:
undetectable		 1stfE-3qt4A:
27.95
1stfI-3qt4A:
14.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1STF_E_CCSE25_0 4i05 CATHEPSIN B-LIKE
PEPTIDASE (C01
FAMILY)

Schistosoma
mansoni 		GLN A 94
GLY A 98
SER A 99
TRP A 101
PHE A 103
HIS A 270
ALA A 271
GLY A 47		 CSO A 100 ( 3.5A)
CSO A 100 ( 3.9A)
CSO A 100 ( 3.8A)
None
None
CSO A 100 ( 4.2A)
CSO A 100 ( 3.8A)
CSO A 100 ( 3.6A)
 0.38A 1stfE-4i05A:
26.3
1stfI-4i05A:
undetectable		 1stfE-4i05A:
26.41
1stfI-4i05A:
15.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1STF_E_CCSE25_0 6czs -

- 		GLN A 135
GLY A 139
SER A 140
TRP A 142
PHE A 144
SER A 145
HIS A 281
ALA A 282		 None
 0.34A 1stfE-6czsA:
28.5
1stfI-6czsA:
undetectable		 1stfE-6czsA:
undetectable
1stfI-6czsA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1X70_A_715A801_1 6eoq DIPEPTIDYL
PEPTIDASE 9

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

Homo sapiens 		GLU A 249
SER A 730
VAL A 756
TYR A 762
TYR A 766
ASN A 810
VAL A 811
HIS A 840		 None
 0.53A 1x70B-6eoqA:
undetectable		 1x70B-6eoqA:
6.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2NO6_A_ETVA302_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
ARG O 126
ASP O 131
PHE O 134
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 ( 4.3A)
None
ADP O 401 (-3.6A)
None
 1.23A 2no6A-6g2jO:
undetectable		 2no6A-6g2jO:
13.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2VDM_B_AGGB1462_1 1tye INTEGRIN BETA-3

Homo sapiens 		SER B 121
TYR B 122
SER B 123
TYR B 166
ARG B 214
ASN B 215
ALA B 218
GLU B 220		 MG B1401 ( 2.1A)
None
MG B1401 (-2.1A)
None
None
CA B1403 ( 2.7A)
None
CAC B1301 (-2.9A)
 0.54A 2vdmA-1tyeB:
0.0
2vdmB-1tyeB:
46.4		 2vdmA-1tyeB:
22.96
2vdmB-1tyeB:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ZIA_A_CL9A401_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
ARG O 126
PHE O 134
GLU O 191
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 ( 4.3A)
ADP O 401 (-3.6A)
ADP O 401 (-3.2A)
None
 0.98A 2ziaA-6g2jO:
undetectable		 2ziaA-6g2jO:
13.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ZIA_A_CL9A401_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
GLN O 97
PHE O 134
GLU O 191
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 (-3.5A)
ADP O 401 (-3.6A)
ADP O 401 (-3.2A)
None
 1.03A 2ziaA-6g2jO:
undetectable		 2ziaA-6g2jO:
13.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ZIA_B_CL9B401_1 6g2j NADH DEHYDROGENASE
[UBIQUINONE] 1
ALPHA SUBCOMPLEX
SUBUNIT 10,
MITOCHONDRIAL

Mus musculus 		ILE O 31
GLU O 53
LEU O 79
TYR O 83
GLN O 97
PHE O 134
GLU O 191
TYR O 198		 ADP O 401 (-4.0A)
ADP O 401 ( 4.7A)
None
ADP O 401 (-4.9A)
ADP O 401 (-3.5A)
ADP O 401 (-3.6A)
ADP O 401 (-3.2A)
None
 1.01A 2ziaB-6g2jO:
undetectable		 2ziaB-6g2jO:
13.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NMU_F_SAMF228_0 2ipx RRNA
2'-O-METHYLTRANSFE
RASE FIBRILLARIN

Homo sapiens 		GLY A 168
ALA A 170
GLU A 192
SER A 194
ASP A 217
ALA A 218
ASP A 237
GLN A 240		 MTA A4001 (-3.3A)
MTA A4001 (-3.6A)
MTA A4001 (-2.7A)
None
MTA A4001 (-3.4A)
MTA A4001 (-3.4A)
MTA A4001 (-4.3A)
MTA A4001 (-4.0A)
 0.54A 3nmuA-2ipxA:
undetectable
3nmuF-2ipxA:
35.6		 3nmuA-2ipxA:
23.00
3nmuF-2ipxA:
49.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NMU_F_SAMF228_0 4by9 FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

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

Aeropyrum pernix 		LYS A 61
GLY A 85
ALA A 87
GLU A 109
ASP A 134
ALA A 135
ASP A 154
GLN A 157		 SAM A 301 ( 3.9A)
SAM A 301 (-3.4A)
SAM A 301 (-3.4A)
SAM A 301 (-2.9A)
SAM A 301 (-3.3A)
SAM A 301 (-3.5A)
SAM A 301 (-3.6A)
SAM A 301 (-3.8A)
 0.51A 3nmuA-4df3A:
undetectable
3nmuF-4df3A:
32.9		 3nmuA-4df3A:
22.65
3nmuF-4df3A:
53.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NVK_J_SAMJ228_0 2ipx RRNA
2'-O-METHYLTRANSFE
RASE FIBRILLARIN

Homo sapiens 		LYS A 144
GLY A 168
ALA A 169
GLU A 192
ASP A 217
ASP A 237
VAL A 238
GLN A 240		 None
MTA A4001 (-3.3A)
None
MTA A4001 (-2.7A)
MTA A4001 (-3.4A)
MTA A4001 (-4.3A)
MTA A4001 (-4.1A)
MTA A4001 (-4.0A)
 1.48A 3nvkF-2ipxA:
undetectable
3nvkJ-2ipxA:
31.0		 3nvkF-2ipxA:
23.24
3nvkJ-2ipxA:
49.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NVK_J_SAMJ228_0 4df3 FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Aeropyrum pernix 		GLY A 85
ALA A 87
GLU A 109
ASP A 134
ALA A 135
ASP A 154
VAL A 155
GLN A 157		 SAM A 301 (-3.4A)
SAM A 301 (-3.4A)
SAM A 301 (-2.9A)
SAM A 301 (-3.3A)
SAM A 301 (-3.5A)
SAM A 301 (-3.6A)
SAM A 301 (-4.3A)
SAM A 301 (-3.8A)
 0.69A 3nvkF-4df3A:
undetectable
3nvkJ-4df3A:
32.4		 3nvkF-4df3A:
22.53
3nvkJ-4df3A:
53.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4L6V_1_PQN12001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Synechocystis sp.
PCC 6803 		TRP b 22
MET b 659
PHE b 660
SER b 663
ARG b 665
TRP b 668
ALA b 696
LEU b 697		 CLA b1841 ( 4.0A)
CLA b1807 ( 3.2A)
PQN b1844 ( 4.2A)
PQN b1844 (-3.7A)
None
PQN b1844 ( 3.4A)
PQN b1844 (-3.2A)
PQN b1844 ( 3.8A)
 0.60A 4l6v1-5oy0b:
34.5
4l6v6-5oy0b:
undetectable		 4l6v1-5oy0b:
7.36
4l6v6-5oy0b:
18.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PSS_A_FOLA201_0 4h98 DIHYDROFOLATE
REDUCTASE

[Candida]
glabrata 		ILE A 9
ALA A 11
PHE A 36
THR A 58
ILE A 62
LEU A 69
ILE A 121
TYR A 127		 14Q A 302 (-4.1A)
14Q A 302 ( 3.4A)
14Q A 302 (-3.8A)
NDP A 301 (-3.5A)
14Q A 302 (-4.2A)
None
14Q A 302 ( 4.0A)
None
 0.48A 4pssA-4h98A:
undetectable		 4pssA-4h98A:
27.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Trypanosoma cruzi 		ALA A 28
PHE A 52
THR A 80
ILE A 84
LEU A 91
ILE A 154
TYR A 160
THR A 178		 NAP A 523 (-3.7A)
None
NAP A 523 (-3.5A)
None
None
None
None
None
 0.68A 4pstA-2h2qA:
undetectable		 4pstA-2h2qA:
19.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

Cryptosporidium
hominis 		ALA A 11
LEU A 33
PHE A 36
THR A 58
ILE A 62
LEU A 67
TYR A 119
THR A 134		 MTX A 605 ( 3.6A)
MTX A 605 ( 4.0A)
MTX A 605 ( 4.1A)
NDP A 606 ( 3.5A)
MTX A 605 ( 4.6A)
MTX A 605 ( 4.4A)
None
MTX A 605 ( 4.2A)
 0.50A 4pstA-2oipA:
undetectable		 4pstA-2oipA:
16.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 3vco DIHYDROFOLATE
REDUCTASE

Schistosoma
mansoni 		ALA A 8
PHE A 32
LYS A 33
THR A 53
ILE A 57
ILE A 111
TYR A 117
THR A 133		 None
None
None
SO4 A 201 (-3.7A)
None
None
None
None
 0.94A 4pstA-3vcoA:
undetectable		 4pstA-3vcoA:
29.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 3vco DIHYDROFOLATE
REDUCTASE

Schistosoma
mansoni 		ALA A 8
PHE A 32
THR A 53
ILE A 57
LEU A 64
ILE A 111
TYR A 117
THR A 133		 None
None
SO4 A 201 (-3.7A)
None
None
None
None
None
 0.71A 4pstA-3vcoA:
undetectable		 4pstA-3vcoA:
29.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 4h98 DIHYDROFOLATE
REDUCTASE

[Candida]
glabrata 		ALA A 11
PHE A 36
THR A 58
ILE A 62
LEU A 69
ILE A 121
TYR A 127
THR A 140		 14Q A 302 ( 3.4A)
14Q A 302 (-3.8A)
NDP A 301 (-3.5A)
14Q A 302 (-4.2A)
None
14Q A 302 ( 4.0A)
None
14Q A 302 (-4.2A)
 0.48A 4pstA-4h98A:
undetectable		 4pstA-4h98A:
27.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4PST_A_FOLA201_0 6cxm DIHYDROFOLATE
REDUCTASE

Mycolicibacterium
smegmatis 		ALA A 8
PHE A 32
LYS A 33
THR A 47
LEU A 58
ILE A 92
TYR A 98
THR A 111		 NAP A 201 (-3.9A)
MMV A 202 (-3.7A)
MMV A 202 ( 4.6A)
NAP A 201 (-3.3A)
MMV A 202 (-4.2A)
MMV A 202 ( 4.2A)
None
MMV A 202 (-4.4A)
 0.48A 4pstA-6cxmA:
undetectable		 4pstA-6cxmA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4Y28_A_PQNA5001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Synechocystis sp.
PCC 6803 		MET 1 684
PHE 1 685
SER 1 688
ARG 1 690
TRP 1 693
ALA 1 717
LEU 1 718
GLY 1 723		 CLA 1 802 ( 3.2A)
PQN 1 842 (-3.8A)
PQN 1 842 (-3.4A)
None
PQN 1 842 ( 3.3A)
PQN 1 842 (-3.2A)
PQN 1 842 ( 3.6A)
PQN 1 842 ( 3.9A)
 0.29A 4y28A-5oy01:
44.1
4y28J-5oy01:
undetectable		 4y28A-5oy01:
8.88
4y28J-5oy01:
21.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4YHA_H_MZMH303_1 6fe1 CARBONIC ANHYDRASE
9

Homo sapiens 		HIS A 94
HIS A 96
GLU A 106
HIS A 119
VAL A 121
LEU A 198
THR A 199
TRP A 209		 ZN A 301 ( 3.2A)
ZN A 301 ( 3.2A)
V14 A 302 (-4.2A)
ZN A 301 ( 3.1A)
V14 A 302 (-4.7A)
V14 A 302 (-3.6A)
V14 A 302 (-3.2A)
None
 0.46A 4yhaH-6fe1A:
undetectable		 4yhaH-6fe1A:
21.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5OY0_1_PQN1842_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Pisum sativum 		MET A 691
PHE A 692
SER A 695
ARG A 697
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
None
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.39A 5oy01-4rkuA:
44.6
5oy07-4rkuA:
undetectable		 5oy01-4rkuA:
7.20
5oy07-4rkuA:
6.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ZJI_A_PQNA844_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A2

Pisum sativum 		MET B 662
PHE B 663
SER B 666
ARG B 668
TRP B 671
ILE B 675
ALA B 699
LEU B 700		 CLA B9023 ( 3.3A)
PQN B5002 ( 4.3A)
PQN B5002 (-3.2A)
None
PQN B5002 ( 3.3A)
CLA B1238 (-3.9A)
PQN B5002 (-3.2A)
PQN B5002 (-3.7A)
 0.51A 5zjiA-4rkuB:
35.3
5zjiJ-4rkuB:
undetectable		 5zjiA-4rkuB:
6.88
5zjiJ-4rkuB:
5.34