Structure of PDB 3u8l Chain B Binding Site BS02

Receptor Information
>3u8l Chain B (length=205) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDV
VFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTP
QLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREI
SVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLN
FRKKG
Ligand information
Ligand ID09Q
InChIInChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
InChIKeyYAWZOEAWIFAGIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2cc(cnc2)N3CCCNCC3
ACDLabs 12.01n2cc(cc(c1ccccc1)c2)N3CCCNCC3
CACTVS 3.370C1CNCCN(C1)c2cncc(c2)c3ccccc3
FormulaC16 H19 N3
Name1-(5-phenylpyridin-3-yl)-1,4-diazepane
ChEMBLCHEMBL303889
DrugBank
ZINC
PDB chain3u8l Chain B Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u8l Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		Y89 W143 Y185 C188 Y192
Binding residue
(residue number reindexed from 1)		Y89 W143 Y185 C188 Y192
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,Ki=8.9nM
BindingDB: Ki=8.9nM
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: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:0005576 extracellular region
GO:0016020 membrane
GO:0043005 neuron projection
GO:0043083 synaptic cleft
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:3u8l, PDBe:3u8l, PDBj:3u8l
PDBsum3u8l
PubMed22170047
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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