Ligand ID: AGG


Drugbank ID:
DB00775
(Tirofiban)


Indication:
For treatment, in combination with heparin, of acute coronary syndrome, including patients who are to be managed medically and those undergoing PTCA or atherectomy.

Get human targets for AGG in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'AGG' AND SARS-COV-2 / COVID-19 STRUCTURES

1) User may click on the DrReposER ID (the first 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 throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM 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)		6lzg ACE2
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		5 / 12
LEU A  73
TYR B 495
SER B 494
TYR B 505
ARG B 403
1.41A20.66
21.71
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6m0j ACE2
SPIKE RECEPTOR
BINDING DOMAIN
(Homo
sapiens;
SARS-CoV-2)		5 / 12
LEU A  73
TYR E 495
SER E 494
TYR E 505
ARG E 403
1.35A20.42
22.15
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6m17 ACE2
RECEPTOR BINDING
DOMAIN
(Homo
sapiens;
SARS-CoV-2)		5 / 12
LEU D  73
TYR F 495
SER F 494
TYR F 505
ARG F 403
1.49A19.37
20.53
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6m71 NSP12
(SARS-CoV-2)		5 / 12
LEU A 723
SER A 784
TYR A 788
ARG A 132
ALA A 706
1.58A19.12

None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
PHE A 565
LEU A 552
SER B  45
TYR B 279
ARG B  44
1.36A17.26
17.49
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6vxs NSP3
(SARS-CoV-2)		5 / 12
PHE B 132
ASP A  67
TYR B 113
SER B 111
ASN B 115
1.76A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
LEU B 552
SER C  46
TYR C 279
SER C  45
ARG C  44
1.67A16.76
18.37
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
LEU B 585
ASP B 578
TYR C 279
SER C  45
ARG C  44
1.58A16.76
18.37
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
LEU C 125
TYR C  83
ASN C 146
ALA C 139
GLU C 143
1.78A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
LEU D 339
SER C 310
SER C 312
TYR D 333
ALA D 308
1.77A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
LEU A 339
SER B 310
SER B 312
TYR A 333
ALA A 308
1.74A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
LEU C 339
SER D 310
SER D 312
TYR C 333
ALA C 308
1.75A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
LEU E 339
SER F 310
SER F 312
TYR E 333
ALA E 308
1.76A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
LEU B 339
SER A 310
SER A 312
TYR B 333
ALA B 308
1.74A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
LEU F 339
SER E 310
SER E 312
TYR F 333
ALA F 308
1.75A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		6wkp NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
PHE C  66
TYR C  87
TYR C 172
ASN D  77
ALA C  55
1.71A
None
None
None
None
MES  D 201 (-3.3A)
Potential target for repurposing, i.e. matched protein structure has less than 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)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
LEU A 723
SER A 784
TYR A 788
ARG A 132
ALA A 706
1.56A
None
Potential target for repurposing, i.e. matched protein structure has less than 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)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
LEU A 240
ASP A 465
TYR A 163
TYR A 175
ALA A 130
1.54A
None