Structure of PDB 3u8l Chain B Binding Site BS04

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 213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		L33 K34 F35 E157 D161 S162 I173 V176 Q178
Binding residue
(residue number reindexed from 1)		L33 K34 F35 E157 D161 S162 I173 V176 Q178
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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