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-RELATED PROTEINS ONLY

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)		2acf REPLICASE
POLYPROTEIN 1AB
(SARS-COV
Tor2)		4 / 6
ALA B 336
GLN B 210
SER B 211
PRO B 214
1.34A18.39
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)		2ahm REPLICASE
POLYPROTEIN 1AB,
HEAVY CHAIN
(SARSr-CoV)		4 / 6
ALA G   8
SER G   9
SER G  16
ASP G  55
1.31A18.95
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)		2ajf ACE2
(Homo
sapiens)		4 / 6
ALA B 501
SER B 502
GLN B 175
PRO B 178
1.47A20.74
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)		2fav REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)
(SARSr)		4 / 6
ALA B 155
GLN B  29
SER B  30
PRO B  33
1.33A17.66
APR  B 477 (-4.6A)
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)		2fav REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)
(SARSr)		4 / 6
ALA C 155
GLN C  29
SER C  30
PRO C  33
1.30A17.66
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)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 9
TYR A 137
MET A 207
MET A 244
PHE A 242
PHE A 305
1.77A20.89
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)		2k87 NSP3 OF REPLICASE
POLYPROTEIN 1A
(SARSr)		4 / 6
ALA A  64
GLN A  91
SER A  28
ASP A  57
1.32A12.59
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)		2qc2 3C-LIKE PROTEINASE
(-)		4 / 6
ALA A 116
SER A 139
GLN B 127
PRO B   9
1.46A21.20
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)		3bgf F26G19 FAB
(Mus
musculus)		4 / 6
ALA H  78
SER H  77
GLN H 105
SER H   7
1.45A20.22
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)		3d0i SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ALA F 422
SER F 362
GLN F 492
ASP F 429
1.46A16.74
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)		3sci SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ALA F 422
SER F 362
GLN F 492
ASP F 429
1.48A17.63
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)		3scj ACE2
(Homo
sapiens)		4 / 6
ALA B 501
SER B 502
GLN B 175
PRO B 178
1.46A20.74
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)		3sck ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 6
ALA A 501
SER A 502
GLN A 175
PRO A 178
1.44A21.85
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)		3scl SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ALA E 422
SER E 362
GLN E 492
ASP E 429
1.47A16.70
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)		4ovz PAPAIN-LIKE
PROTEINASE
(SARS-COV
Urbani)		5 / 9
TYR B 137
MET B 207
MET B 244
PHE B 242
PHE B 305
1.63A20.90
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)		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 9
TYR D 137
MET D 207
MET D 244
PHE D 242
PHE D 305
1.75A20.55
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)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 6
ALA B 754
SER B 750
GLN A 939
ASP A 932
1.34A17.57
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)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ALA A 857
SER A 861
ASP A 790
PRO A 791
1.18A17.21
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)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 6
ALA B 857
SER B 861
ASP B 790
PRO B 791
1.29A17.29
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)		6crz SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 6
ALA C 857
SER C 861
ASP C 790
PRO C 791
1.16A17.76
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)		6jyt HELICASE
(SARSr-CoV)		4 / 6
ALA B 487
GLN B 492
SER B 577
PRO B 514
1.41A22.71
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.
5C6P_A_4YHA601_1
(PROTEIN C)		6m17 ACE2
(Homo
sapiens)		4 / 6
ALA D 164
SER D 167
SER D 692
ASP D 157
1.19A19.88
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)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ALA B 857
SER B 861
ASP B 790
PRO B 791
1.27A17.22
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)		6nb8 S230 ANTIGEN-BINDING
(FAB) FRAGMENT,
HEAVY CHAIN
(Homo
sapiens)		4 / 6
ALA H  33
SER H  53
SER H 103
ASP H 113
1.49A20.28
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 CR3022 FAB HEAVY
CHAIN
(Homo
sapiens)		4 / 6
ALA H 114
SER H 113
SER H 172
ASP H 144
1.52A17.25
None