Structure of PDB 8dd3 Chain D Binding Site BS02

Receptor Information
>8dd3 Chain D (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNTTVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDME
YTIDVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVA
HNMTMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGS
YAYTRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGE
YVVMTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFG
VTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNY
FTKSQPARAAKIDRLSRIAFPLLFGIFNLVYWATYLNR
Ligand information
Ligand IDR63
InChIInChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
InChIKeyGADIKQPUNWAMEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC
OpenEye OEToolkits 2.0.7CCc1c2c3cc(c(cc3[nH]c2cnc1C(=O)OC)OC)OC
ACDLabs 12.01O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c1CC
FormulaC17 H18 N2 O4
Namemethyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
ChEMBLCHEMBL1256850
DrugBank
ZINCZINC000002516023
PDB chain8dd3 Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dd3 Structural and dynamic mechanisms of GABA A receptor modulators with opposing activities.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L232 P233 T237 T265
Binding residue
(residue number reindexed from 1)		L223 P224 T228 T256
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: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:8dd3, PDBe:8dd3, PDBj:8dd3
PDBsum8dd3
PubMed35933426
UniProtP14867|GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1)

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