Structure of PDB 2wnj Chain B Binding Site BS01

Receptor Information
>2wnj Chain B (length=212) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSS
TNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSST
RPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGS
WVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYI
DVNLVVKFRERR
Ligand information
Ligand IDZY7
InChIInChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+
InChIKeyRPYWXZCFYPVCNQ-RVDMUPIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(\C=C2/CCCN=C2c3cccnc3)c(OC)c1
ACDLabs 10.04O(c1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3)C
OpenEye OEToolkits 1.6.1COc1ccc(c(c1)OC)\C=C\2/CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1COc1ccc(c(c1)OC)C=C2CCCN=C2c3cccnc3
CACTVS 3.352COc1ccc(C=C2CCCN=C2c3cccnc3)c(OC)c1
FormulaC19 H20 N2 O2
Name(3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE
ChEMBLCHEMBL134713
DrugBankDB05708
ZINCZINC000000000860
PDB chain2wnj 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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PDB2wnj Structural Determinants for Interaction of Partial Agonists with Acetylcholine Binding Protein and Neuronal Alpha7 Nicotinic Acetylcholine Receptor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W147 V148 C190
Binding residue
(residue number reindexed from 1)		W151 V152 C194
Annotation score1
Binding affinityMOAD: Kd=330nM
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:2wnj, PDBe:2wnj, PDBj:2wnj
PDBsum2wnj
PubMed19696737
UniProtQ8WSF8

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