Structure of PDB 8bhi Chain E Binding Site BS02

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 E 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)		H105 Y163 T208 T210 Y213
Binding residue
(residue number reindexed from 1)		H92 Y150 T195 T197 Y200
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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