Structure of PDB 2w8f Chain B Binding Site BS01

Receptor Information
>2w8f Chain B (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 IDBS1
InChIInChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-
InChIKeyBADPXOSJBUEVTR-WKCHPHFGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C
CACTVS 3.352C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35
CACTVS 3.352C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35
OpenEye OEToolkits 1.6.1C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C
ACDLabs 10.04O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C
FormulaC24 H30 N O
Name(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
ChEMBL
DrugBankDB07494
ZINCZINC000100035570
PDB chain2w8f Chain A Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w8f Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q55 M114 I116
Binding residue
(residue number reindexed from 1)		Q55 M114 I116
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,Ki=0.5uM
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
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2w8f, PDBe:2w8f, PDBj:2w8f
PDBsum2w8f
PubMed19331415
UniProtQ8WSF8

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