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-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.
6HLP_A_GAWA1501_0
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		2fyg REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		6 / 12
ASN A  40
ILE A  38
VAL A 108
THR A 111
PHE A  68
PRO A  59
1.75A10.17
None
None
None
None
GOL  A 301 (-4.7A)
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_1
(SUBSTANCE-P
RECEPTOR,SUBSTANCE-P
RECEPTOR)		3r24 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		4 / 5
ASN A 198
GLN A  28
HIS A 138
MET A  42
1.66A22.45
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)		3r24 NSP10 AND NSP11
(SARSr-CoV)		6 / 12
ASN B  40
ILE B  38
VAL B 108
THR B 111
PHE B  68
PRO B  59
1.77A14.40
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)		5x4s SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ILE A 116
ILE A 117
VAL A 114
ILE A 115
PHE A 231
1.14A20.65
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)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
ILE A 116
ILE A 117
VAL A 114
ILE A 115
PHE A 231
1.23A17.64
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)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ASN B 910
ILE B 800
PHE B1034
PHE B 784
PRO B 774
1.20A17.82
ASN  B 910 ( 0.6A)
ILE  B 800 ( 0.7A)
PHE  B1034 ( 1.3A)
PHE  B 784 ( 1.3A)
PRO  B 774 ( 1.1A)
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)		6acj SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ILE B 125
ILE B 117
VAL B 114
ILE B 115
PHE B 187
1.20A17.99
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)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ILE B 116
ILE B 117
VAL B 114
ILE B 115
PHE B 231
1.03A17.80
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)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ILE A 116
ILE A 117
VAL A 114
ILE A 115
PHE A 231
1.14A17.80
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)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
PRO A1072
ILE A1086
VAL A1119
ILE A1097
PRO C1122
1.40A17.42
None