Structure of PDB 4bqt Chain B Binding Site BS01

Receptor Information
>4bqt 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 IDC5E
InChIInChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
InChIKeyANJTVLIZGCUXLD-DTWKUNHWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
ACDLabs 12.01O=C1C=CC=C2N1CC3CNCC2C3
CACTVS 3.370O=C1C=CC=C2[CH]3CNC[CH](C3)CN12
OpenEye OEToolkits 1.7.6C1C2CNCC1C3=CC=CC(=O)N3C2
CACTVS 3.370O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12
FormulaC11 H14 N2 O
Name(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE;
CYTISINE
ChEMBLCHEMBL497939
DrugBankDB09028
ZINCZINC000001599730
PDB chain4bqt Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bqt Structural Characterization of Binding Mode of Smoking Cessation Drugs to Nicotinic Acetylcholine Receptors Through Study of Ligand Complexes with Acetylcholine-Binding Protein.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		Y91 W145 V146 Y186 C188 Y193
Binding residue
(residue number reindexed from 1)		Y91 W145 V146 Y186 C188 Y193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.79,Kd=1640nM
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:4bqt, PDBe:4bqt, PDBj:4bqt
PDBsum4bqt
PubMed22553201
UniProtQ8WSF8

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