Structure of PDB 3u8n Chain F Binding Site BS02

Receptor Information
>3u8n Chain F (length=204) 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
KGRS
Ligand information
Ligand ID09S
InChIInChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
InChIKeyUGNNTIXQGYYUAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1ncc(cc1OCC)N2CCCNCC2
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CCOc1cc(cnc1Br)N2CCCNCC2
FormulaC12 H18 Br N3 O
Name1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
ChEMBLCHEMBL72433
DrugBank
ZINCZINC000013703975
PDB chain3u8n Chain J Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u8n Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R104 L112 M114
Binding residue
(residue number reindexed from 1)		R104 L112 M114
Annotation score1
Binding affinityBindingDB: Ki=0.067nM
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:3u8n, PDBe:3u8n, PDBj:3u8n
PDBsum3u8n
PubMed22170047
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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