Structure of PDB 2byq Chain D Binding Site BS02

Receptor Information

>2byq Chain D (length=214) Species: 6500 (Aplysia californica)

DDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKAD
SSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYS
STRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKF
GSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEP
YIDVNLVVKFRERR

Ligand information

• Ligand ID: EPJ
• InChI: InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
• InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
• SMILES:
  CACTVS 3.341: Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3
  ACDLabs 10.04: Clc1ncc(cc1)C3CC2NC3CC2
  OpenEye OEToolkits 1.5.0: c1cc(ncc1C2CC3CCC2N3)Cl
  CACTVS 3.341: Clc1ccc(cn1)[CH]2C[CH]3CC[CH]2N3
  OpenEye OEToolkits 1.5.0: c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl
• Formula: C11 H13 Cl N2
• Name: EPIBATIDINE;
  (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE
• ChEMBL: CHEMBL298826
• DrugBank: DB07720
• ZINC: ZINC000000402872
• PDB chain: 2byq Chain E Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2byq Structures of Aplysia Achbp Complexes with Nicotinic Agonists and Antagonists Reveal Distinctive Binding Interfaces and Conformations.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): A107 V108 I118
• Binding residue (residue number reindexed from 1): A113 V114 I124
• Annotation score: 1
• Binding affinity: BindingDB: Ki=7.4nM

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:2byq, PDBe:2byq, PDBj:2byq
• PDBsum: 2byq
• PubMed: 16193063
• UniProt: Q8WSF8