Structure of PDB 8bhi Chain E Binding Site BS01

Receptor Information
>8bhi Chain E (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITIFTRILDGLLDGYDNRLRPGLGERITQVRTDMYVNSFGPVSDTEMEY
TIDIFFAQTWKDERLRFKGPMQRLPLNNLLASKIWTPDTFFHNGKKSFAH
WMTTPNRMLRIWNDGRVLYTLRLTISAECPMDLEDFPMDEQNCPLKFGSY
AYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEY
TIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGV
TTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALLEFAFVNYI
TKSQPARAAKIDKMSRIVFPILFGTFNLVYWATYLN
Ligand information
Ligand IDQKF
InChIInChI=1S/C21H22N4O5S/c1-14-3-4-16(11-22-14)20-18(15(2)30-24-20)13-29-19-6-5-17(12-23-19)21(26)25-7-9-31(27,28)10-8-25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPGCOYJGVAHWCFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4
CACTVS 3.385Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
FormulaC21 H22 N4 O5 S
Name[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain8bhi Chain A Residue 502 [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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PDB8bhi The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		Y49 F68 T133
Binding residue
(residue number reindexed from 1)		Y36 F55 T120
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004890 GABA-A receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8bhi, PDBe:8bhi, PDBj:8bhi
PDBsum8bhi
PubMed37903907
UniProtP31644|GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (Gene Name=GABRA5)

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