Structure of PDB 4frr Chain I Binding Site BS01

Receptor Information

>4frr Chain I (length=210) Species: 6500 (Aplysia californica)

DKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSST
NEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTR
PVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSW
VYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYID
VNLVVKFRER

Ligand information

• Ligand ID: 0VC
• InChI: InChI=1S/C15H22N2O2/c1-18-5-3-11-7-15(11)12-6-14(9-16-8-12)19-10-13-2-4-17-13/h6,8-9,11,13,15,17H,2-5,7,10H2,1H3/t11-,13-,15-/m0/s1
• InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: COCC[C@H]1C[C@@H]1c2cc(cnc2)OC[C@@H]3CCN3
  CACTVS 3.370: COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2
  OpenEye OEToolkits 1.7.6: COCCC1CC1c2cc(cnc2)OCC3CCN3
  ACDLabs 12.01: n2cc(OCC1NCC1)cc(c2)C3CC3CCOC
  CACTVS 3.370: COCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2
• Formula: C15 H22 N2 O2
• Name: 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine
• ChEMBL: CHEMBL2024094
• ZINC: ZINC000068203257
• PDB chain: 4frr Chain J Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4frr X-ray structure of Acetylcholine binding protein from Aplysia californica in presence of 3-((S)-azetidin-2-ylmethoxy)-5-((1S,2R)-2-(2-methoxyethyl)cyclopropyl)pyridine
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): V108 I118
• Binding residue (residue number reindexed from 1): V111 I121
• 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:4frr, PDBe:4frr, PDBj:4frr
• PDBsum: 4frr
• UniProt: Q8WSF8