Structure of PDB 8bhs Chain A Binding Site BS02

Receptor Information
>8bhs Chain A (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 IDQK9
InChIInChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
InChIKeyAFJRYPJIKHMNGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24
OpenEye OEToolkits 3.1.0.0c1cc-2c(cc1Br)-c3ncnn3Cc4n2cnc4C(F)F
FormulaC13 H8 Br F2 N5
Name5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
ChEMBLCHEMBL1080588
DrugBank
ZINCZINC000035950127
PDB chain8bhs Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8bhs The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors.
Resolution3.24 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8bhs, PDBe:8bhs, PDBj:8bhs
PDBsum8bhs
PubMed37903907
UniProtP31644|GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (Gene Name=GABRA5)

[Back to BioLiP]