› 3zlt

X-ray diffraction
2.6Å resolution

Crystal structure of acetylcholinesterase in complex with RVX

Released:
DOI: 10.2210/pdb3zlt/pdb
PDB entry 3zlt coloured by chain, front view.
PDB entry 3zlt coloured by chain, side view.
PDB entry 3zlt coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Catalytic-site conformational equilibrium in nerve-agent adducts of acetylcholinesterase: possible implications for the HI-6 antidote substrate specificity.
Artursson E, Andersson PO, Akfur C, Linusson A, Börjegren S, Ekström F
Biochem Pharmacol 85 1389-97 (2013)
PMID: 23376121

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-149440 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 543 amino acids
Theoretical weight: 59.9 KDa
Source organism: Mus musculus
Expression system: Homo sapiens
UniProt:
  • Canonical: P21836 (Residues: 32-574; Coverage: 93%)
Gene name: Ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

3 bound ligands:
Ligand NAG 1 x NAG
Ligand PG0 5 x PG0
Ligand PE4 1 x PE4
1 modified residue:
Ligand RVX 2 x RVX

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-3
Spacegroup: P212121
Unit cell:
a: 80.009Å b: 113.169Å c: 226.346Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.17 0.215
Expression system: Homo sapiens

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Citations

1 review citation

Oxime-mediated reactivation of organophosphate-inhibited acetylcholinesterase with emphasis on centrally-active oximes.
Chambers et al. (2020)
12 other articles

2 mentions without citation

Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Lindgren et al. (2022)
1 more