Structure of PDB 2wnc Chain E Binding Site BS01

Receptor Information
>2wnc Chain E (length=213) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADS
STNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSS
TRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFG
SWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPY
IDVNLVVKFRERR
Ligand information
Ligand IDTKT
InChIInChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
InChIKeyZNRGQMMCGHDTEI-ITGUQSILSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
OpenEye OEToolkits 1.6.1CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccc4
OpenEye OEToolkits 1.6.1CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccc4
CACTVS 3.352CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ccccc34
CACTVS 3.352CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ccccc34
FormulaC17 H20 N2 O2
Name(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE;
TROPISETRON
ChEMBLCHEMBL56564
DrugBankDB11699
ZINCZINC000100019233
PDB chain2wnc Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB2wnc Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y55 Q57 I118
Binding residue
(residue number reindexed from 1)		Y60 Q62 I123
Annotation score1
Binding affinityMOAD: Kd=479nM
PDBbind-CN: -logKd/Ki=6.32,Kd=479nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wnc, PDBe:2wnc, PDBj:2wnc
PDBsum2wnc
PubMed19696737
UniProtQ8WSF8

[Back to BioLiP]