Structure of PDB 6huj Chain E Binding Site BS01

Receptor Information
>6huj Chain E (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDY
TLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVH
GVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESY
GYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPR
LSLSFRLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITT
VLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFF
GRGPQDVNAIDRWSRIVFPFTFSLFNLVYWLYYV
Ligand information
Ligand IDRI5
InChIInChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
InChIKeyPIMZUZSSNYHVCU-YKWPQBAZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C
ACDLabs 12.01O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C
OpenEye OEToolkits 1.7.0CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
CACTVS 3.370CC(=C)[CH]1[CH]2OC(=O)[CH]1[C]3(O)C[CH]4O[C]45C(=O)O[CH]2[C]35C
OpenEye OEToolkits 1.7.0CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
FormulaC15 H16 O6
Name(1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione;
PICROTOXIN
ChEMBLCHEMBL47244
DrugBank
ZINCZINC000004098166
PDB chain6huj Chain A Residue 509 [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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PDB6huj GABAAreceptor signalling mechanisms revealed by structural pharmacology.
Resolution3.04 Å
Binding residue
(original residue number in PDB)		A252 T256
Binding residue
(residue number reindexed from 1)		A245 T249
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
GO:0005254 chloride channel activity
GO:0022851 GABA-gated chloride ion channel activity
GO:0030594 neurotransmitter receptor activity
GO:0042802 identical protein binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0006821 chloride transport
GO:0007165 signal transduction
GO:0007214 gamma-aminobutyric acid signaling pathway
GO:0034220 monoatomic ion transmembrane transport
GO:0051932 synaptic transmission, GABAergic
GO:0060021 roof of mouth development
GO:0071420 cellular response to histamine
GO:1902476 chloride transmembrane transport
GO:1904862 inhibitory synapse assembly
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0034707 chloride channel complex
GO:0043005 neuron projection
GO:0043197 dendritic spine
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:0099634 postsynaptic specialization membrane
GO:1902495 transmembrane transporter complex
GO:1902711 GABA-A receptor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6huj, PDBe:6huj, PDBj:6huj
PDBsum6huj
PubMed30602790
UniProtP28472|GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (Gene Name=GABRB3)

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