Ligand ID: GBQ


Drugbank ID:
DB00673
(Aprepitant)


Indication:
For the prevention of nausea and vomiting associated with highly emetogenic cancer chemotherapy, including high-dose cisplatin (in combination with other antiemetic agents).

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'GBQ' 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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6m71 NSP12
(SARS-CoV-2)		5 / 12
ASN A 695
VAL A 785
ILE A 757
VAL A 472
PHE A 753
1.66A18.17
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASN C 928
ILE C 818
PHE C1052
PHE C 802
MET C1050
1.39A16.81
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASN B 907
ASN B 914
VAL A1104
THR A1117
ILE A1115
1.61A16.56
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASN A 121
ILE A 128
VAL A 227
PHE A 194
PHE A 192
1.59A16.64
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASN C 334
PRO C 337
VAL C 341
ILE C 332
VAL C 395
1.55A16.64
None
None
None
NAG  C1305 ( 4.9A)
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASN A 907
ASN A 914
VAL C1104
THR C1117
ILE C1115
1.59A16.56
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6w4h NSP16
(SARS-CoV-2)		4 / 7
ILE A6955
TRP A6988
GLU A7015
HIS A6984
1.76A20.81
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6w75 NSP16
(SARS-CoV-2)		5 / 12
VAL A6894
ILE A6967
THR A6918
ILE A7088
MET A6863
1.71A16.78
None
None
FMT  A7109 ( 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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6w75 NSP16
(SARS-CoV-2)		5 / 12
VAL C6894
ILE C6967
THR C6918
ILE C7088
MET C6863
1.67A16.78
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6w75 NSP16
(SARS-CoV-2)		4 / 7
ILE C6955
TRP C6988
GLU C7015
HIS C6984
1.74A16.78
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6w75 NSP16
(SARS-CoV-2)		5 / 12
ASN C6920
ILE C7088
VAL C6916
VAL C6894
PHE C6954
1.48A16.78
FMT  C7106 ( 4.1A)
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6w75 NSP16
(SARS-CoV-2)		5 / 12
ASN A6920
ILE A7088
VAL A6916
VAL A6894
PHE A6954
1.48A16.78
FMT  A7106 ( 4.0A)
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
VAL A6894
ILE A6967
THR A6918
ILE A7088
MET A6863
1.72A20.81
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
VAL C6894
ILE C6967
THR C6918
ILE C7088
MET C6863
1.69A20.81
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
ASN A6920
ILE A7088
VAL A6916
VAL A6894
PHE A6954
1.46A20.81
FMT  A7106 (-3.8A)
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		4 / 7
ILE C6955
TRP C6988
GLU C7015
HIS C6984
1.77A20.81
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wkq NSP16
(SARS-CoV-2)		5 / 12
VAL C6894
ILE C6967
THR C6918
ILE C7088
MET C6863
1.66A20.81
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wkq NSP16
(SARS-CoV-2)		5 / 12
ASN C6920
ILE C7088
VAL C6916
VAL C6894
PHE C6954
1.48A20.81
FMT  C7106 ( 4.1A)
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wkq NSP16
(SARS-CoV-2)		4 / 7
ILE C6955
TRP C6988
GLU C7015
HIS C6984
1.76A20.81
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wkq NSP16
(SARS-CoV-2)		5 / 12
VAL A6894
ILE A6967
THR A6918
ILE A7088
MET A6863
1.69A20.81
None
None
FMT  A7108 ( 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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wkq NSP16
(SARS-CoV-2)		5 / 12
ASN A6920
ILE A7088
VAL A6916
VAL A6894
PHE A6954
1.46A20.81
FMT  A7109 ( 3.9A)
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wkq NSP16
(SARS-CoV-2)		6 / 12
VAL C6894
ILE C6955
TYR C6950
THR C6918
ILE C7088
MET C6863
1.79A20.81
None
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
ASN A6920
ILE A7088
VAL A6916
VAL A6894
PHE A6954
1.47A20.81
SO4  A7106 (-4.1A)
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		4 / 7
ILE A6955
TRP A6988
GLU A7015
HIS A6984
1.73A20.81
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6wqd NSP8
(SARS-CoV-2)		5 / 12
PRO B 116
VAL B 131
ILE B 107
THR B 137
ILE B 132
1.68A13.96
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 12
PRO B 116
VAL B 131
ILE B 107
THR B 137
ILE B 132
1.69A15.34
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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 12
PRO D 116
VAL D 131
ILE D 107
THR D 137
ILE D 132
1.75A15.34
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.
6HLO_A_GBQA1501_1
(SUBSTANCE-P
RECEPTOR,GLGA
GLYCOGEN
SYNTHASE,SUBSTANCE-P
RECEPTOR)		6yla HEAVY CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		5 / 9
ILE A 410
ILE A 418
GLU B  57
VAL A 407
ILE A 402
1.73A16.03
None
None
MLI  B 302 (-4.4A)
DMS  A 903 ( 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.
6J20_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7btf NSP8
(SARS-CoV-2)		5 / 12
PRO D 116
VAL D 131
ILE D 107
THR D 137
ILE D 132
1.58A18.69
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7btf NSP12
(SARS-CoV-2)		5 / 12
ASN A 312
PRO A 243
ILE A 244
VAL A 182
PHE A 287
1.78A18.17
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7btf NSP12
(SARS-CoV-2)		5 / 12
ASN A 695
VAL A 785
ILE A 757
VAL A 472
PHE A 753
1.61A18.17
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7btf NSP12
(SARS-CoV-2)		4 / 7
ILE A 856
TRP A 916
GLU A 917
VAL A 860
1.71A18.28
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.
6J20_A_GBQA1201_1
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7bv1 NSP12
(SARS-CoV-2)		4 / 7
ILE A 715
GLN A 773
HIS A 752
VAL A 720
1.72A19.19
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.
6HLO_A_GBQA1501_0
(SUBSTANCE-P
RECEPTOR,GLGA
GLYCOGEN
SYNTHASE,SUBSTANCE-P
RECEPTOR)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
MET A 463
ASN A 314
PHE A 287
PHE A 283
MET A 242
1.63A20.89
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
PRO A 243
ILE A 244
VAL A 128
VAL A 182
PHE A 287
1.73A19.08
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.
6J21_A_GBQA1201_0
(SUBSTANCE-P
RECEPTOR,ENDOLYSIN)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
ASN A 312
PRO A 243
ILE A 244
VAL A 182
PHE A 287
1.75A19.08
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.
6HLO_A_GBQA1501_0
(SUBSTANCE-P
RECEPTOR,GLGA
GLYCOGEN
SYNTHASE,SUBSTANCE-P
RECEPTOR)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
MET A 463
ASN A 314
PHE A 287
PHE A 283
MET A 242
1.69A20.89
None