Ligand ID: 4YH


Drugbank ID:
DB00661
(Verapamil)


Indication:
For the treatment of hypertension, angina, and cluster headache prophylaxis.

Get human targets for 4YH in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '4YH' 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.
5C6P_A_4YHA601_1
(PROTEIN C)		6m2n 3CL PROTEASE
(SARS-CoV-2)		4 / 6
ALA D 116
SER D 139
GLN B 127
PRO B   9
1.65A20.61
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ALA B 688
SER B 689
GLN B 607
PRO B 600
1.47A16.25
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
SER A 325
SER A 530
ASP A 578
PRO A 579
1.44A17.11
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
SER A 325
SER A 530
ASP A 578
PRO A 579
1.37A17.11
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6w41 SPIKE PROTEIN S1
(SARS-CoV-2)		4 / 6
ALA C 435
SER C 375
GLN C 506
ASP C 442
1.61A16.52
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6w61 NSP10
(SARS-CoV-2)		4 / 6
ALA B4285
SER B4286
GLN B4289
ASP B4359
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.
5C6O_A_4YHA501_1
(BH2163 PROTEIN)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 9
TYR A 136
MET A 206
MET A 243
PHE A 241
PHE A 304
1.71A20.78
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		4 / 6
ALA C 311
SER C 310
GLN B 272
PRO D 302
1.75A
 CL  D 401 ( 4.1A)
None
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		4 / 6
ALA C 311
SER C 312
GLN B 272
ASP B 297
1.76A
 CL  D 401 ( 4.1A)
None
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6wkq NSP10
NSP16
(SARS-CoV-2)		4 / 6
ALA C6870
SER C6872
SER D4325
ASP C6904
1.63A
None
SFG  C7103 ( 4.5A)
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6wq3 NSP10
(SARS-CoV-2)		4 / 6
ALA B4285
SER B4286
GLN B4289
ASP B4359
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yla LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 6
ALA E 372
SER E 373
SER C  83
ASP C  88
1.67A
None
DMS  E 901 (-3.2A)
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yla LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 6
ALA E 372
SER E 373
SER C  83
PRO C  65
1.67A
None
DMS  E 901 (-3.2A)
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yla SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ALA A 435
SER A 375
GLN A 506
ASP A 442
1.62A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yla LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 6
ALA A 372
SER A 373
SER L  83
PRO L  65
1.63A
None
DMS  A 901 (-3.6A)
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yla SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ALA E 435
SER E 375
GLN E 506
ASP E 442
1.59A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yla LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 6
ALA A 372
SER A 373
SER L  83
ASP L  88
1.63A
None
DMS  A 901 (-3.6A)
None
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6ym0 SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ALA E 435
SER E 375
GLN E 506
ASP E 442
1.63A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yor SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ALA A 435
SER A 375
GLN A 506
ASP A 442
1.59A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6yor SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ALA E 435
SER E 375
GLN E 506
ASP E 442
1.59A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		7bv1 NSP7
NSP8
(SARS-CoV-2)		4 / 6
ALA D 152
SER D 151
SER C  57
PRO D 121
1.30A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
ALA A 863
SER A 861
GLN A 815
PRO A 868
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.
5C6P_A_4YHA601_1
(PROTEIN C)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
ALA A 688
SER A 692
SER A 635
ASP A 684
1.69A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
SER A 681
GLN A 661
SER A 561
PRO A 378
1.80A
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.
5C6P_A_4YHA601_1
(PROTEIN C)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
ALA A 688
SER A 692
SER A 635
ASP A 684
1.71A
F86  P 102 ( 4.1A)
None
None
None