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Structure of PDB 2wn9 Chain C Binding Site BS01

Receptor Information >2wn9 Chain C (length=214) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] DDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKAD SSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYS STRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKF GSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEP YIDVNLVVKFRERR

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 C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] 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) Y99 W153 Y194 C196 Y201 Annotation score 1 Binding affinity MOAD: 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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