POTENTIAL TARGETS FROM HUMAN (RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES)
1) User may click on the DrReposER ID (the second column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera through AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 Interface HETATM RMSD Seq.
Identity (%)		 View Dock
Potential target for repurposing, i.e. matched protein structure has less than 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
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		1tye INTEGRIN BETA-3
(Homo
sapiens)		8 / 12SER 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)
0.54A22.96
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		3v4v INTEGRIN BETA-7
(Homo
sapiens)		5 / 12SER B 142
TYR B 143
SER B 144
ASN B 235
GLU B 240
 MG  B2001 ( 2.9A)
0DU  B4000 (-4.4A)
MG  B2001 ( 2.9A)
CA  B2003 ( 3.1A)
0DU  B4000 (-3.3A)
0.58A23.29
42.32
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4cak INTEGRIN BETA-3
(Homo
sapiens)		5 / 12PHE B 153
TYR B 116
LEU B 246
SER B 123
SER B 121
None
1.22A21.78
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4cak INTEGRIN BETA-3
(Homo
sapiens)		6 / 12SER B 121
TYR B 122
ARG B 214
ASN B 215
ALA B 218
GLU B 220
None
0.59A21.78
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4cak INTEGRIN BETA-3
(Homo
sapiens)		5 / 12SER B 121
TYR B 122
SER B 123
ARG B 214
ASN B 215
None
0.50A21.78
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4nen INTEGRIN BETA-2
(Homo
sapiens)		5 / 12PHE B 146
TYR B 109
LEU B 237
SER B 116
SER B 114
None
None
None
MG  B 707 ( 2.0A)
MG  B 707 (-2.1A)
1.26A20.87
36.09
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4nen INTEGRIN BETA-2
(Homo
sapiens)		6 / 12SER B 114
TYR B 115
SER B 116
ASN B 207
ALA B 210
GLU B 212
 MG  B 707 (-2.1A)
None
MG  B 707 ( 2.0A)
CA  B 705 (-2.8A)
None
CA  B 705 ( 3.2A)
0.27A20.87
36.09
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4um8 INTEGRIN BETA-6
(Homo
sapiens)		5 / 12PHE B 157
TYR B 120
LEU B 249
SER B 127
SER B 125
None
None
None
MG  B2001 (-3.7A)
MG  B2001 (-2.1A)
1.28A19.97
43.24
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4wk0 INTEGRIN BETA-1
(Homo
sapiens)		5 / 12PHE B 164
TYR B 127
LEU B 254
SER B 134
SER B 132
None
None
None
MG  B 501 (-3.8A)
MG  B 501 (-2.1A)
1.33A20.96
42.65
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		4wk0 INTEGRIN BETA-1
(Homo
sapiens)		5 / 12SER B 132
TYR B 133
SER B 134
ASN B 224
GLU B 229
 MG  B 501 (-2.1A)
None
MG  B 501 (-3.8A)
CA  B 503 (-2.8A)
MG  B 501 ( 3.1A)
0.77A20.96
42.65
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		5e6s INTEGRIN BETA-2
(Homo
sapiens)		5 / 12PHE B 146
TYR B 109
LEU B 237
SER B 116
SER B 114
None
1.30A22.14
42.18
Potential target for repurposing, i.e. matched protein structure has less than 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
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		5hgz N-ALPHA-ACETYLTRANSF
ERASE 60
(Homo
sapiens)		5 / 12PHE A 175
TYR A 177
ASP A  81
ASN A 148
ALA A 146
None
None
None
None
ACO  A 301 (-3.6A)
1.25A19.31
17.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		5icv N-ALPHA-ACETYLTRANSF
ERASE 60
(Homo
sapiens)		5 / 12PHE A 175
TYR A 177
ASP A  81
ASN A 148
ALA A 146
None
1.27A17.31
15.98
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.
2VDM_B_AGGB1462_1
(INTEGRIN ALPHA-IIB
INTEGRIN BETA-3)		5nem INTEGRIN BETA-6
(Homo
sapiens)		5 / 12PHE B 154
TYR B 117
LEU B 246
SER B 124
SER B 122
None
1.24A22.35
50.53