Structure of PDB 2w8g Chain E Binding Site BS01

Receptor Information
>2w8g 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 IDBS2
InChIInChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/p+1/t24-,25+,26+
InChIKeyDZOFIEFQFCWGIY-GPOLMCQNSA-O
SMILES
SoftwareSMILES
CACTVS 3.352C1C[CH]2CC(C[CH]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[NH+]2C3CCC2CC(C3)OC4c5ccccc5CCc6c4cccc6
CACTVS 3.352C1C[C@H]2CC(C[C@@H]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[NH+]2[C@@H]3CC[C@H]2CC(C3)OC4c5ccccc5CCc6c4cccc6
ACDLabs 10.04O(C3c1ccccc1CCc2ccccc23)C6CC5[NH+](Cc4ccccc4)C(CC5)C6
FormulaC29 H32 N O
Name(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE
ChEMBL
DrugBank
ZINC
PDB chain2w8g Chain D Residue 1206 [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]
PDB2w8g Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y53 I116
Binding residue
(residue number reindexed from 1)		Y53 I116
Annotation score1
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
GO:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0007268 chemical synaptic transmission
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
GO:0050877 nervous system process
GO:0060078 regulation of postsynaptic membrane potential
GO:0060079 excitatory postsynaptic potential
Cellular Component
GO:0016020 membrane
GO:0043005 neuron projection
GO:0045202 synapse
GO:0098794 postsynapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2w8g, PDBe:2w8g, PDBj:2w8g
PDBsum2w8g
PubMed19331415
UniProtQ8WSF8

[Back to BioLiP]