Structure of PDB 4um1 Chain C Binding Site BS01

Receptor Information
>4um1 Chain C (length=199) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDV
VFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTP
QLAHVVSDGEVQYTPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREI
SVDPTSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG
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 chain4um1 Chain B Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4um1 Achbp Engineered to Mimic the Alpha4-Alpha4 Binding Pocket in Alpha4Beta2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important for Binding and Activity
Resolution2.83 Å
Binding residue
(original residue number in PDB)		H104 Q112 T114
Binding residue
(residue number reindexed from 1)		H104 Q112 T114
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4um1, PDBe:4um1, PDBj:4um1
PDBsum4um1
PubMed26180047
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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