Structure of PDB 8vrn Chain B Binding Site BS02

Receptor Information
>8vrn Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNTTVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDME
YTIDVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVA
HNMTMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGS
YAYTRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGE
YVVMTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFG
VTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNY
FTKSQPARAAKIDRLSRIAFPLLFGIFNLVYWATYLNR
Ligand information
Ligand IDA1ADN
InChIInChI=1S/C21H16N2O/c1-15-11-13-17(14-12-15)23-20(16-7-3-2-4-8-16)22-19-10-6-5-9-18(19)21(23)24/h2-14H,1H3
InChIKeyQBGIEWLTLCNRED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)c4ccccc4
ACDLabs 12.01Cc1ccc(cc1)N1C(=Nc2ccccc2C1=O)c1ccccc1
FormulaC21 H16 N2 O
Name3-(4-methylphenyl)-2-phenylquinazolin-4(3H)-one
ChEMBL
DrugBank
ZINC
PDB chain8vrn Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vrn Structural insights into GABA A receptor potentiation by Quaalude.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		I228 L232 P233 T265
Binding residue
(residue number reindexed from 1)		I219 L223 P224 T256
Annotation score1
External links
PDB RCSB:8vrn, PDBe:8vrn, PDBj:8vrn
PDBsum8vrn
PubMed38898000
UniProtP14867|GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1)

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