Structure of PDB 6t9r Chain III Binding Site BS01

Receptor Information

>6t9r Chain III (length=205) Species: 6500 (Aplysia californica)

QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER

Ligand information

• Ligand ID: MXQ
• InChI: InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1
• InChIKey: JXEXVCIRYVIYEW-CMPLNLGQSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO
  OpenEye OEToolkits 2.0.7: C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO
  CACTVS 3.385: OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
  CACTVS 3.385: OCCCC1=CC=C2[C@H]3CNC[C@H](C3)CN2C1=O
• Formula: C14 H20 N2 O2
• Name: (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
• PDB chain: 6t9r Chain HHH Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t9r The thermodynamic profile and molecular interactions of a C(9)-cytisine derivative-binding acetylcholine-binding protein from Aplysia californica.
• Resolution: 1.72 Å
• Binding residue (original residue number in PDB): V125 M133 I135
• Binding residue (residue number reindexed from 1): V106 M114 I116
• 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:6t9r, PDBe:6t9r, PDBj:6t9r
• PDBsum: 6t9r
• PubMed: 32039888
• UniProt: Q8WSF8