Structure of PDB 2wnl Chain J Binding Site BS01

Receptor Information
>2wnl Chain J (length=212) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSST
NEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTR
PVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSW
VYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYID
VNLVVKFRERRA
Ligand information
Ligand IDAN5
InChIInChI=1S/C10H14N2O/c11-6-2-1-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,1-2,5-6,11H2
InChIKeyGSEJHUSUJYZWBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NCCCCC(=O)c1cccnc1
OpenEye OEToolkits 1.6.1c1cc(cnc1)C(=O)CCCCN
ACDLabs 10.04O=C(c1cccnc1)CCCCN
FormulaC10 H14 N2 O
Name5-amino-1-pyridin-3-ylpentan-1-one
ChEMBLCHEMBL1199970
DrugBank
ZINCZINC000001634366
PDB chain2wnl Chain F Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wnl Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y55 S167
Binding residue
(residue number reindexed from 1)		Y58 S170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,Kd=1000nM
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:2wnl, PDBe:2wnl, PDBj:2wnl
PDBsum2wnl
PubMed19696737
UniProtQ8WSF8

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