Ligand ID: B41


Drugbank ID:
DB01454
(3,4-Methylenedioxymethamphetamine)


Indication:

Get human targets for B41 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'B41' 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.
3GM0_A_B41A600_1
(ANTI-METHAMPHETAMINE
SINGLE CHAIN FV)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 11
SER E 154
TYR E 324
GLU E 191
TYR E 193
PHE E 194
1.77A20.58
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.
3GM0_A_B41A600_1
(ANTI-METHAMPHETAMINE
SINGLE CHAIN FV)		6m1d ACE2
(Homo
sapiens)		5 / 11
TYR D 510
TYR D 515
GLU D 398
TYR D 207
PHE D 512
1.70A14.60
None