Structure of PDB 8bho Chain C Binding Site BS02

Receptor Information
>8bho Chain C (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 IDQMJ
InChIInChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
InChIKeyYKYOQIXTECBVBB-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4C2CCC4)OC
OpenEye OEToolkits 3.1.0.0CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4[C@H]2CCC4)OC
CACTVS 3.385CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[CH]4c12
CACTVS 3.385CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[C@H]4c12
FormulaC18 H19 N3 O4
Nameethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
ChEMBLCHEMBL52030
DrugBank
ZINCZINC000002584032
PDB chain8bho Chain D 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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PDB8bho The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		D47 F68 T133
Binding residue
(residue number reindexed from 1)		D34 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
View graph for
Cellular Component
External links
PDB RCSB:8bho, PDBe:8bho, PDBj:8bho
PDBsum8bho
PubMed37903907
UniProtP31644|GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (Gene Name=GABRA5)

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