Structure of PDB 5obh Chain D Binding Site BS01

Receptor Information
>5obh Chain D (length=204) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFFLQDIVKVDSSTNEVDL
VYYERQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAASSTRPVQVL
SPQIAVVTHDGSVMFSPAQRLSFMCDPTGVDSEEGVTCAVKFESWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYKGEPYIDVNLVVKF
RERR
Ligand information
Ligand IDJ94
InChIInChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
InChIKeyWDIQXKYUSINZME-RBUKOAKNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
OpenEye OEToolkits 1.7.6C[N+]1(CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C
CACTVS 3.370C[N+]1(C)CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
OpenEye OEToolkits 1.7.6C[N+]1(CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C
CACTVS 3.370C[N+]1(C)CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45
FormulaC21 H20 N O6
Name(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
ChEMBLCHEMBL515679
DrugBank
ZINCZINC000000629244
PDB chain5obh Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5obh A Structural Rationale for N-Methylbicuculline Acting as a Promiscuous Competitive Antagonist of Inhibitory Pentameric Ligand-Gated Ion Channels.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F53 Y72 R74
Binding residue
(residue number reindexed from 1)		F34 Y53 R55
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling 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:5obh, PDBe:5obh, PDBj:5obh
PDBsum5obh
PubMed31859406
UniProtQ8WSF8

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