› 4bc1

X-ray diffraction
2.95Å resolution

Structure of mouse acetylcholinesterase inhibited by CBDP (30-min soak): cresyl-saligenin-phosphoserine adduct

Released:
DOI: 10.2210/pdb4bc1/pdb
PDB entry 4bc1 coloured by chain, front view.
PDB entry 4bc1 coloured by chain, side view.
PDB entry 4bc1 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Inhibition pathways of the potent organophosphate CBDP with cholinesterases revealed by X-ray crystallographic snapshots and mass spectrometry.
Carletti E, Colletier JP, Schopfer LM, Santoni G, Masson P, Lockridge O, Nachon F, Weik M
Chem Res Toxicol 26 280-9 (2013)
PMID: 23339663

Function and Biology Details

Reaction catalysed: 
Acetylcholine + H(2)O = choline + acetate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-539955 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetylcholinesterase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 543 amino acids
Theoretical weight: 59.76 KDa
Source organism: Mus musculus
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P21836 (Residues: 32-574; Coverage: 93%)
Gene name: Ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

4 bound ligands:
Ligand TQV 4 x TQV
Ligand NAG 7 x NAG
Ligand CL 11 x CL
Ligand SO4 15 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P212121
Unit cell:
a: 135.54Å b: 173.25Å c: 224.94Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.186 0.238
Expression system: Cricetulus griseus

Quick links

Citations

1 review citation

Resurrection and Reactivation of Acetylcholinesterase and Butyrylcholinesterase.
Franjesevic et al. (2019)
16 other articles

1 mention without citation

Structure-Dependent Mechanism of Organophosphate Release from Albumin and Butyrylcholinesterase Adducts When Exposed to Fluoride Ion: A Comprehensive In Silico Study.
Belinskaia et al. (2023)