Structure of PDB 6hup Chain B Binding Site BS02

Receptor Information
>6hup Chain B (length=336) 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
GRGPQRTDVNAIDRWSRIVFPFTFSLFNLVYWLYYV
Ligand information
Ligand IDDZP
InChIInChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAAOVKJBEBIDNHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl
CACTVS 3.341CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
ACDLabs 10.04Clc3cc1c(N(C(=O)CN=C1c2ccccc2)C)cc3
FormulaC16 H13 Cl N2 O
Name7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE
ChEMBLCHEMBL12
DrugBankDB00829
ZINCZINC000000006427
PDB chain6hup Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hup GABAAreceptor signalling mechanisms revealed by structural pharmacology.
Resolution3.58 Å
Binding residue
(original residue number in PDB)		M261 T262 N265 L285 M286 F289
Binding residue
(residue number reindexed from 1)		M254 T255 N258 L278 M279 F282
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:6hup, PDBe:6hup, PDBj:6hup
PDBsum6hup
PubMed30602790
UniProtP28472|GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (Gene Name=GABRB3)

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