Structure of PDB 5ke4 Chain E Binding Site BS01

Receptor Information

>5ke4 Chain E (length=202) Species: 6500 (Aplysia californica)

LHSQANLMRLKSDLFYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVY
WEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSP
QIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEI
DLKTDTDQVDLSSYYASSKYEILSATQTKHDIKYNCCEEIYTDVNLVVKF
RE

Ligand information

• Ligand ID: 6S7
• InChI: InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+
• InChIKey: YXMGPQOPWMCEQM-OKILXGFUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: CN(C)CCOc1cc(cnc1)N2CC3CC(C2)CNC3
  CACTVS 3.385: CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2
  OpenEye OEToolkits 2.0.5: CN(C)CCOc1cc(cnc1)N2C[C@@H]3C[C@H](C2)CNC3
  CACTVS 3.385: CN(C)CCOc1cncc(c1)N2C[C@H]3CNC[C@H](C3)C2
• Formula: C16 H26 N4 O
• Name: 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine;
  2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine
• ZINC: ZINC000203709712
• PDB chain: 5ke4 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ke4 The twin drug approach for novel nicotinic acetylcholine receptor ligands.
• Resolution: 2.554 Å
• Binding residue (original residue number in PDB): W55 V108 M116 I118
• Binding residue (residue number reindexed from 1): W51 V104 M112 I114
• Annotation score: 1

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

External links

• PDB: RCSB:5ke4, PDBe:5ke4, PDBj:5ke4
• PDBsum: 5ke4
• UniProt: Q8WSF8