Structure of PDB 3u8m Chain E Binding Site BS01

Receptor Information
>3u8m Chain E (length=196) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRADILYNIRQTSRPDVIPTQRPVAVSVSLKFINILEVNEITNEVDVVF
WQQTTWSDRTLAWNHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLAR
VVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDP
TDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG
Ligand information
Ligand ID09R
InChIInChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
InChIKeyJRNYLCIPPWHNEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ncc1N2CCCNCC2)Br
ACDLabs 12.01Brc1ncc(cc1)N2CCCNCC2
CACTVS 3.370Brc1ccc(cn1)N2CCCNCC2
FormulaC10 H14 Br N3
Name1-(6-bromopyridin-3-yl)-1,4-diazepane
ChEMBLCHEMBL306387
DrugBank
ZINCZINC000000023623
PDB chain3u8m Chain D Residue 211 [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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PDB3u8m Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W53 A103 R104 L112 M114
Binding residue
(residue number reindexed from 1)		W51 A99 R100 L108 M110
Annotation score1
Binding affinityBindingDB: Ki=1.3nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:3u8m, PDBe:3u8m, PDBj:3u8m
PDBsum3u8m
PubMed22170047
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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