Structure of PDB 2wn9 Chain E Binding Site BS02
Receptor Information
>2wn9 Chain E (length=214) Species:
6500
(Aplysia californica) [
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DYKDDDDKLHSQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKA
DSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAY
SSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVK
FGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPE
PYIDVNLVVKFRER
Ligand information
Ligand ID
ZY5
InChI
InChI=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+
InChIKey
KXAAIPFSUGPVMQ-GXDHUFHOSA-N
SMILES
Software
SMILES
CACTVS 3.352
COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1
COc1cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O
ACDLabs 10.04
Oc1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3
CACTVS 3.352
COc1cc(O)ccc1C=C2CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1
COc1cc(ccc1C=C2CCCN=C2c3cccnc3)O
Formula
C18 H18 N2 O2
Name
4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL
ChEMBL
CHEMBL1162395
DrugBank
ZINC
ZINC000040950313
PDB chain
2wn9 Chain E Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
2wn9
Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor.
Resolution
1.75 Å
Binding residue
(original residue number in PDB)
Y93 W147 Y188 C190 Y195
Binding residue
(residue number reindexed from 1)
Y100 W154 Y195 C197 Y202
Annotation score
1
Binding affinity
MOAD
: Kd=3nM
PDBbind-CN
: -logKd/Ki=8.52,Kd=3.0nM
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:2wn9
,
PDBe:2wn9
,
PDBj:2wn9
PDBsum
2wn9
PubMed
19696737
UniProt
Q8WSF8
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