Structure of PDB 5o8f Chain B Binding Site BS01

Receptor Information
>5o8f Chain B (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDYT
LTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHG
VTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYG
YTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRL
SLSFRLKRNIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTV
LTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKS
QPARAAKIDKMSRIVFPILFGTFNLVYWATYL
Ligand information
Ligand IDP9N
InChIInChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyAURFZBICLPNKBZ-YZRLXODZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
CACTVS 3.385CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 2.0.6CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
CACTVS 3.385CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
FormulaC21 H34 O2
NamePregnanolone;
(3alpha,5beta)-3-Hydroxypregnan-20-one
ChEMBLCHEMBL210952
DrugBankDB12308
ZINCZINC000003800039
PDB chain5o8f Chain B Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o8f Structural basis for GABAA receptor potentiation by neurosteroids.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		A308 T309
Binding residue
(residue number reindexed from 1)		A292 T293
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:5o8f, PDBe:5o8f, PDBj:5o8f
PDBsum5o8f
PubMed28991263
UniProtP28472|GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (Gene Name=GABRB3);
P31644|GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (Gene Name=GABRA5)

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