Structure of PDB 2xnv Chain E Binding Site BS01

Receptor Information
>2xnv Chain E (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER
Ligand information
Ligand IDVU3
InChIInChI=1S/C21H24N2/c1-2-6-17(7-3-1)18-10-13-23(14-11-18)15-12-20-16-19-8-4-5-9-21(19)22-20/h1-9,16,18,22H,10-15H2
InChIKeyPXWYOBGHDFLUNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3
ACDLabs 10.04c2(cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4
FormulaC21 H24 N2
Name2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
ChEMBLCHEMBL1831032
DrugBank
ZINCZINC000007078410
PDB chain2xnv Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xnv Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		Y53 I116
Binding residue
(residue number reindexed from 1)		Y53 I116
Annotation score1
Binding affinityMOAD: Ki=5uM
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:2xnv, PDBe:2xnv, PDBj:2xnv
PDBsum2xnv
PubMed21920761
UniProtQ8WSF8

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