Ligand ID: GAW


Drugbank ID:
DB09048
(Netupitant)


Indication:
Netupitant is an antiemitic drug approved by the FDA in October 2014 for use in combination with palonosetron for the prevention of acute and delayed vomiting and nausea associated with cancer chemotherapy including highly emetogenic chemotherapy.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'GAW' 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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6m71 NSP8
(SARS-CoV-2)		5 / 12
ASN B 118
PRO B 116
ILE B 119
THR B 124
ILE B 106
1.65A15.43
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASN A 801
ILE A 923
ILE A 720
PHE A1052
PRO A1053
1.36A17.92
NAG  A1307 (-1.8A)
None
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6w4h NSP10
(SARS-CoV-2)		6 / 12
ASN B4293
ILE B4291
VAL B4361
THR B4364
PHE B4321
PRO B4312
1.77A14.45
BDF  B4403 (-3.8A)
None
None
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6w61 NSP10
(SARS-CoV-2)		6 / 12
ASN B4293
ILE B4291
VAL B4361
THR B4364
PHE B4321
PRO B4312
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6w75 NSP10
(SARS-CoV-2)		6 / 12
ASN B4293
ILE B4291
VAL B4361
THR B4364
PHE B4321
PRO B4312
1.79A14.45
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6w75 NSP10
(SARS-CoV-2)		6 / 12
ASN D4293
ILE D4291
VAL D4361
THR D4364
PHE D4321
PRO D4312
1.78A14.45
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
ASN F 285
VAL F 270
PHE E 315
PHE E 314
PRO E 309
1.72A
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wji NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
ASN E 285
VAL E 270
PHE F 315
PHE F 314
PRO F 309
1.72A
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wjt NSP10
(SARS-CoV-2)		6 / 12
ASN B4293
ILE B4291
VAL B4361
THR B4364
PHE B4321
PRO B4312
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wjt NSP10
(SARS-CoV-2)		6 / 12
ASN D4293
ILE D4291
VAL D4361
THR D4364
PHE D4321
PRO D4312
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wkq NSP10
(SARS-CoV-2)		6 / 12
ASN D4293
ILE D4291
VAL D4361
THR D4364
PHE D4321
PRO D4312
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wkq NSP10
(SARS-CoV-2)		6 / 12
ASN B4293
ILE B4291
VAL B4361
THR B4364
PHE B4321
PRO B4312
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
ILE A6925
ILE A6951
VAL A6965
ILE A6967
PRO A7013
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6wq3 NSP10
(SARS-CoV-2)		6 / 12
ASN B4293
ILE B4291
VAL B4361
THR B4364
PHE B4321
PRO B4312
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6xdc PROTEIN 3A
(SARS-CoV-2)		5 / 12
ASN B 234
ILE B 167
ILE B 169
ILE B 186
PHE A 230
1.43A18.60
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		6xdc PROTEIN 3A
(SARS-CoV-2)		5 / 12
ASN A 234
ILE A 167
ILE A 169
ILE A 186
PHE B 230
1.43A18.60
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7btf NSP8
(SARS-CoV-2)		5 / 12
ASN B 118
PRO B 116
ILE B 119
THR B 124
ILE B 106
1.61A
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7btf NSP12
NSP8
(SARS-CoV-2)		5 / 12
ASN B 118
ILE B 120
ILE B 106
VAL A 330
ILE B 107
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7bv1 NSP8
(SARS-CoV-2)		5 / 12
ASN B 118
PRO B 116
ILE B 119
THR B 124
ILE B 106
1.57A
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7bv1 NSP12
NSP8
(SARS-CoV-2)		5 / 12
ASN B 118
ILE B 120
ILE B 106
VAL A 330
ILE B 107
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7bv2 NSP8
(SARS-CoV-2)		5 / 12
ASN B 118
PRO B 116
ILE B 119
THR B 124
ILE B 106
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
ASN A 691
ILE A 579
VAL A 588
THR A 586
PHE A 480
1.68A
F86  P 102 (-4.2A)
None
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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
ASN A 691
ILE A 589
ILE A 579
THR A 586
PHE A 480
1.55A
F86  P 102 (-4.2A)
None
None
None
None