Structure of PDB 2wn9 Chain B Binding Site BS02

Receptor Information
>2wn9 Chain B (length=211) 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
DVNLVVKFRER
Ligand information
Ligand IDZY5
InChIInChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+
InChIKeyKXAAIPFSUGPVMQ-GXDHUFHOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1COc1cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O
ACDLabs 10.04Oc1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3
CACTVS 3.352COc1cc(O)ccc1C=C2CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1COc1cc(ccc1C=C2CCCN=C2c3cccnc3)O
FormulaC18 H18 N2 O2
Name4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL
ChEMBLCHEMBL1162395
DrugBank
ZINCZINC000040950313
PDB chain2wn9 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wn9 Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		T36 Y55 I118 D164 S167
Binding residue
(residue number reindexed from 1)		T40 Y59 I122 D168 S171
Annotation score1
Binding affinityMOAD: Kd=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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Cellular Component
External links
PDB RCSB:2wn9, PDBe:2wn9, PDBj:2wn9
PDBsum2wn9
PubMed19696737
UniProtQ8WSF8

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