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' 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.
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