Structure of PDB 2bys Chain J Binding Site BS02

Receptor Information
>2bys Chain J (length=204) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQANLMRLKSDLFNRYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVY
YEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSP
QIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEI
DLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKF
RERR
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 J 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)		Y93 G145 S146 W147 Y188 C191 Y195
Binding residue
(residue number reindexed from 1)		Y89 G141 S142 W143 Y184 C187 Y191
Annotation score1
Binding affinityMOAD: 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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