Structure of PDB 2bys Chain A Binding Site BS02

Receptor Information
>2bys Chain A (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLV
YYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLS
PQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFE
IDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVK
FRERR
Ligand information
Ligand IDLOB
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m1/s1
InChIKeyMXYUKLILVYORSK-QHAWAJNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@H](c3ccccc3)O
ACDLabs 10.04O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
CACTVS 3.341CN1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@@H](O)c3ccccc3
OpenEye OEToolkits 1.5.0CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
CACTVS 3.341CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
FormulaC22 H27 N O2
NameLOBELINE;
2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIPERIDIN-2-YL}-1-PHENYLETHANONE
ChEMBL
DrugBank
ZINCZINC000000156931
PDB chain2bys Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bys Structures of Aplysia Achbp Complexes with Nicotinic Agonists and Antagonists Reveal Distinctive Binding Interfaces and Conformations.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y55 V108 M116 I118
Binding residue
(residue number reindexed from 1)		Y52 V105 M113 I115
Annotation score1
Binding affinityMOAD: Kd=0.3nM
PDBbind-CN: -logKd/Ki=9.52,Kd=0.3nM
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:2bys, PDBe:2bys, PDBj:2bys
PDBsum2bys
PubMed16193063
UniProtQ8WSF8

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