Ligand ID: H8D


Drugbank ID:
DB00353
(Methylergometrine)


Indication:
For the prevention and control of excessive bleeding following vaginal childbirth

Get human targets for H8D in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'H8D' 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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6m17 RECEPTOR BINDING
DOMAIN
(SARS-CoV-2)		5 / 11
ASP E 398
VAL E 512
SER E 399
LEU E 425
ALA E 435
1.51A19.15
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6m71 NSP12
(SARS-CoV-2)		5 / 11
THR A 687
VAL A 700
ALA A 688
PHE A 480
VAL A 637
1.57A18.58
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6w41 SPIKE PROTEIN S1
(SARS-CoV-2)		5 / 11
VAL C 433
THR C 376
VAL C 395
ALA C 435
PHE C 342
1.72A17.94
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6w6y NSP3
(SARS-CoV-2)		5 / 11
VAL A  95
SER A  80
VAL A 121
LEU A 122
ALA A 112
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6w75 NSP16
(SARS-CoV-2)		5 / 11
VAL C7087
SER C7089
THR C6918
ALA C6919
VAL A6916
1.68A19.46
None
None
FMT  C7113 ( 4.8A)
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 11
THR B 210
VAL B 184
LEU B 185
VAL B 242
TYR B 213
1.68A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 11
THR C 210
VAL C 184
LEU C 185
VAL C 242
TYR C 213
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 11
THR A 210
VAL A 184
LEU A 185
VAL A 242
TYR A 213
1.65A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wcf NSP3
(SARS-CoV-2)		5 / 11
VAL A 142
LEU A 109
ALA A  39
PHE A 116
VAL A 151
1.75A
None
None
MES  A 201 ( 4.7A)
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wey NSP3
(SARS-CoV-2)		5 / 11
VAL A 299
SER A 284
VAL A 325
LEU A 326
ALA A 316
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wiq NSP7
(SARS-CoV-2)		5 / 11
VAL A  58
SER A  61
VAL A  12
LEU A  13
VAL A  66
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wkp NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 11
VAL C 158
THR C  54
ALA C 156
GLN C  83
TYR C  87
1.79A
None
MES  D 201 (-4.6A)
MES  D 201 ( 4.8A)
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wkq NSP10
(SARS-CoV-2)		5 / 11
ASP D4275
LEU D4365
ALA D4285
PHE B4272
VAL B4274
1.71A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wkq NSP16
(SARS-CoV-2)		5 / 11
VAL C7087
SER C7089
THR C6918
ALA C6919
VAL A6916
1.65A
None
None
FMT  C7108 ( 4.9A)
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 11
VAL B 142
LEU B 109
ALA B  39
PHE B 116
VAL B 151
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wqd NSP7
(SARS-CoV-2)		5 / 11
VAL A  58
SER A  61
VAL A  12
LEU A  13
VAL A  66
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wqd NSP7
(SARS-CoV-2)		5 / 11
VAL C  58
SER C  61
VAL C  12
LEU C  13
VAL C  66
1.55A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6wrh PEPTIDASE C16
(SARS-CoV-2)		5 / 11
THR A 210
VAL A 184
LEU A 185
VAL A 242
TYR A 213
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 11
VAL C  58
SER C  61
VAL C  12
LEU C  13
VAL C  66
1.60A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 11
VAL A  58
SER A  61
VAL A  12
LEU A  13
VAL A  66
1.60A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6yla SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 11
VAL A 433
THR A 376
VAL A 395
ALA A 435
PHE A 342
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL C  95
SER C  80
VAL C 121
LEU C 122
ALA C 112
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL D  95
SER D  80
VAL D 121
LEU D 122
ALA D 112
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL E  95
SER E  80
VAL E 121
LEU E 122
ALA E 112
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL B  95
SER B  80
VAL B 121
LEU B 122
ALA B 112
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL A  95
SER A  80
VAL A 121
LEU A 122
ALA A 112
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL B  95
SER B  80
VAL B 121
LEU B 122
ALA B 112
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 11
VAL B  95
SER B  80
VAL B 121
LEU B 122
ALA B 112
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7btf NSP12
(SARS-CoV-2)		5 / 11
VAL A 330
VAL A 535
ALA A 383
VAL A 373
TYR A 374
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7btf NSP12
NSP8
(SARS-CoV-2)		5 / 11
VAL B 160
SER B 164
VAL B 130
PHE A 407
VAL A 405
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7btf NSP12
NSP7
NSP8
(SARS-CoV-2)		5 / 11
ASP B 163
VAL B 159
LEU B 184
ALA C  30
PHE A 407
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7btf NSP12
(SARS-CoV-2)		5 / 11
THR A 687
VAL A 700
ALA A 688
PHE A 480
VAL A 637
1.64A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7bv1 NSP12
(SARS-CoV-2)		5 / 11
VAL A 330
VAL A 535
ALA A 383
VAL A 373
TYR A 374
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7bv1 NSP12
(SARS-CoV-2)		5 / 11
VAL A 330
VAL A 535
ALA A 382
VAL A 373
TYR A 374
1.79A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7bv2 NSP12
NSP7
NSP8
(SARS-CoV-2)		5 / 11
ASP B 163
SER C  26
VAL B 159
LEU B 184
PHE A 407
1.66A
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.
6DRY_A_H8DA2001_0
(5HT2B RECEPTOR, BRIL
CHIMERA)		7bv2 NSP12
(SARS-CoV-2)		5 / 11
VAL A 560
SER A 564
THR A 565
VAL A 667
ALA A 685
1.73A
 U  T  10 ( 4.6A)
None
None
None
A  T  11 ( 4.7A)