Structure of PDB 2bys Chain I Binding Site BS01

Receptor Information
>2bys Chain I (length=206) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHSQANLMRLKSDLFNRYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRERR
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 I 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)		G145 S146 W147 Y188 C190 C191 Y195
Binding residue
(residue number reindexed from 1)		G143 S144 W145 Y186 C188 C189 Y193
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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