Structure of PDB 3u8k Chain M Binding Site BS02

Receptor Information
>3u8k Chain M (length=207) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDV
VFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTP
QLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREI
SVDPTTDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRK
KGRSEIL
Ligand information
Ligand ID09P
InChIInChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
InChIKeyRQXFSCANOMMTFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1cc(cnc1)N2CCCNCC2)CC
OpenEye OEToolkits 1.7.2CCOc1cc(cnc1)N2CCCNCC2
CACTVS 3.370CCOc1cncc(c1)N2CCCNCC2
FormulaC12 H19 N3 O
Name1-(5-ethoxypyridin-3-yl)-1,4-diazepane
ChEMBL
DrugBank
ZINC
PDB chain3u8k Chain M Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u8k Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		Y89 W143 T144 Y185 Y192
Binding residue
(residue number reindexed from 1)		Y89 W143 T144 Y182 Y189
Annotation score1
Binding affinityBindingDB: Ki=2.2nM
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:3u8k, PDBe:3u8k, PDBj:3u8k
PDBsum3u8k
PubMed22170047
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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