Structure of PDB 5o8f Chain C Binding Site BS01

Receptor Information
>5o8f Chain C (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)		I242 Q245 V246 W249 P403
Binding residue
(residue number reindexed from 1)		I226 Q229 V230 W233 P317
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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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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