Ligand ID: AWY


Drugbank ID:
DB06594
(Agomelatine)


Indication:
Agomelatine is indicated for the treatment of major depressive episodes in adults.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'AWY'

Click here for results that match SARS-Cov-2 / COVID-19 structures only
Click here for results that match SARS-related structures only


1) User may click on the DrReposER ID (the second 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 through 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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2acf REPLICASE
POLYPROTEIN 1AB
(SARS-COV
Tor2)		4 / 6
LYS B 245
VAL C 198
ILE C 335
TYR C 350
1.60A18.42
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2ajf SPIKE PROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
1.01A17.26
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2beq SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
LYS F1148
VAL C 945
LYS C 946
ILE E1151
1.62A10.21
ACE  F1147 ( 2.7A)
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2dd8 SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL S 337
ILE S 405
LYS S 390
TYR S 481
1.16A17.86
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2ghv SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL E 337
ILE E 405
LYS E 390
TYR E 481
1.15A16.86
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2h85 PUTATIVE ORF1AB
POLYPROTEIN
(SARSr-CoV)		4 / 6
LYS A 316
VAL A 320
LYS A 319
ILE A 305
1.41A22.40
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		4 / 6
LYS F 316
VAL F 320
LYS F 319
ILE F 305
1.37A21.52
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3bgf SPIKE PROTEIN S1
(SARSr-CoV)		4 / 6
VAL S 337
ILE S 405
LYS S 390
TYR S 481
1.15A16.95
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3d0g SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
1.16A17.01
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3d0h SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
1.17A18.51
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3d0i SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
1.14A18.21
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3sci SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
1.00A17.27
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3scj SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
0.99A18.18
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3sck SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
0.98A17.94
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3scl SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL F 337
ILE F 405
LYS F 390
TYR F 481
0.94A16.72
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3scl ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 6
LYS A 419
LYS A 416
ILE A 291
LYS A 541
1.79A19.61
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		3to2 MHC CLASS I ANTIGEN
(Homo
sapiens)		4 / 6
LYS A  66
VAL A  34
ILE A  52
TYR A   7
1.77A20.22
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL A 337
ILE A 405
LYS A 390
TYR A 481
1.47A15.11
VAL  A 337 ( 0.6A)
ILE  A 405 ( 0.7A)
LYS  A 390 ( 0.0A)
TYR  A 481 ( 1.3A)
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL A 337
ILE A 405
LYS A 390
TYR A 481
1.25A15.11
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6crx SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 6
VAL C 337
ILE C 405
LYS C 390
TYR C 481
0.97A15.03
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6nus NSP12
NSP8
(SARSr-CoV)		4 / 6
LYS A 391
VAL B 159
ILE B 156
TYR B 138
1.79A16.34
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6vw1 SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
VAL F 350
ILE F 418
LYS F 403
TYR F 495
1.12A19.21
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6w01 URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		4 / 6
LYS A 317
VAL A 321
LYS A 320
ILE A 306
1.69A23.39
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		4 / 6
LYS A 345
VAL A 321
LYS A 320
ILE A 306
1.76A24.03
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		4 / 6
LYS A 317
VAL A 321
LYS A 320
ILE A 306
1.60A24.03
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.
5Q1S_A_AWYA1103_0
(DNA CROSS-LINK
REPAIR 1A PROTEIN)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		4 / 6
LYS B 317
VAL B 321
LYS B 320
ILE B 306
1.78A24.03
None