Structure of PDB 6d6t Chain D Binding Site BS02

Receptor Information
>6d6t Chain D (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTTVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDMEY
TIDVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVAH
NMTMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGSY
AYTRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGEY
VVMTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGV
TTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYF
TKSQPARAAKIDRLSRIAFPLLFGIFNLVYWATYLNR
Ligand information
Ligand IDFYP
InChIInChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChIKeyOFBIFZUFASYYRE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
ACDLabs 12.01CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F
FormulaC15 H14 F N3 O3
Nameethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;
Flumazenil
ChEMBLCHEMBL407
DrugBankDB01205
ZINCZINC000000001464
PDB chain6d6t Chain D Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6d6t Structure of a human synaptic GABAAreceptor.
Resolution3.86 Å
Binding residue
(original residue number in PDB)		H102 Y160 S205 Y210
Binding residue
(residue number reindexed from 1)		H92 Y150 S195 Y200
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,Kd=6.1nM
BindingDB: Ki=0.80nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:6d6t, PDBe:6d6t, PDBj:6d6t
PDBsum6d6t
PubMed29950725
UniProtP14867|GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1)

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