Ligand ID: GAI


Drugbank ID:
DB00536
(Guanidine)


Indication:
For the reduction of the symptoms of muscle weakness and easy fatigability associated with the myasthenic syndrome of Eaton-Lambert. It is not indicated for treating myasthenia gravis.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'GAI' 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.
4CEV_C_GAIC409_0
(PROTEIN (ARGINASE))		2k87 NSP3 OF REPLICASE
POLYPROTEIN 1A
(SARSr)		4 / 6
MET A   1
ARG A  68
HIS A  69
GLU A   4
1.36A17.77
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.
4CEV_A_GAIA407_0
(PROTEIN (ARGINASE))		2k87 NSP3 OF REPLICASE
POLYPROTEIN 1A
(SARSr)		4 / 6
ARG A  68
HIS A  69
GLU A   4
MET A   1
1.35A17.77
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.
4CEV_A_GAIA407_0
(PROTEIN (ARGINASE))		3ea7 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 6
ARG A  60
GLU A  55
LEU A  58
ASP A  56
1.66A21.65
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.
4CEV_A_GAIA407_0
(PROTEIN (ARGINASE))		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 6
ARG A  83
GLU A  78
LEU A  59
ASP A  77
1.67A22.44
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.
4CEV_A_GAIA407_0
(PROTEIN (ARGINASE))		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 6
ARG A 366
LEU A 344
MET A 363
ASP A 362
1.40A19.60
None