Structure of PDB 7qne Chain D Binding Site BS02

Receptor Information
>7qne Chain D (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDMEYTI
DVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVAHNM
TMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGSYAY
TRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGEYVV
MTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTT
VLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTK
RGYAWDGKKTFNSVSKIDRLSRIAFPLLFGIFNLVYWATYLNR
Ligand information
Ligand IDEIE
InChIInChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChIKeyCFSOJZTUTOQNIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)N=[N+]=[N-]
FormulaC15 H14 N6 O3
Nameethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
ChEMBLCHEMBL6597
DrugBank
ZINCZINC000008022464
PDB chain7qne Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qne Differential assembly diversifies GABA A receptor structures and signalling.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H102 G158 S159 Y160 S205 T207 Y210
Binding residue
(residue number reindexed from 1)		H90 G146 S147 Y148 S193 T195 Y198
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:7qne, PDBe:7qne, PDBj:7qne
PDBsum7qne
PubMed35355020
UniProtP14867|GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1)

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