Structure of PDB 4um3 Chain I Binding Site BS02

Receptor Information
>4um3 Chain I (length=200) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDV
VFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTP
QLAHVVSDGEVQYTPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREI
SVDPTDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG
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 chain4um3 Chain I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4um3 Achbp Engineered to Mimic the Alpha4-Alpha4 Binding Pocket in Alpha4Beta2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important for Binding and Activity
Resolution2.703 Å
Binding residue
(original residue number in PDB)		Y89 W143 Y185 C187 Y192
Binding residue
(residue number reindexed from 1)		Y89 W143 Y180 C182 Y187
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:4um3, PDBe:4um3, PDBj:4um3
PDBsum4um3
PubMed26180047
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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