Structure of PDB 8sgo Chain E Binding Site BS02

Receptor Information
>8sgo Chain E (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTI
DIFFAQTWYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWI
TTPNRMLRIWNDGRVLYTLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGY
PREEIVYQWKRSSVEVGDTRSWRLYQFSFVGLRNTTEVVKTTSGDYVVMS
VYFDLSRRMGYFTIQTYIPCTLIVVLSWVSFWINKDAVPARTSLGITTVL
TMTTLSTIARKSLPKVSYVTAMDLFVSVCFIFVFSALVEYGTLHYFVSSQ
PARAAKMDSYARIFFPTAFCLFNLVYWVSYLYL
Ligand information
Ligand IDA8W
InChIInChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyDIJBBUIOWGGQOP-QGVNFLHTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
OpenEye OEToolkits 2.0.6CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C
CACTVS 3.385CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
CACTVS 3.385CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
FormulaC21 H32 O5 S
NamePregnenolone sulfate;
pregn-5-en-3beta-ol-20-one-3beta-sulfate
ChEMBLCHEMBL1179605
DrugBank
ZINCZINC000005167145
PDB chain8sgo Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sgo Structural insights into opposing actions of neurosteroids on GABA A receptors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		P263 S267 L274
Binding residue
(residue number reindexed from 1)		P239 S243 L250
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:0006821 chloride transport
GO:0007214 gamma-aminobutyric acid signaling pathway
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:8sgo, PDBe:8sgo, PDBj:8sgo
PDBsum8sgo
PubMed37607940
UniProtP18507|GBRG2_HUMAN Gamma-aminobutyric acid receptor subunit gamma-2 (Gene Name=GABRG2)

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