› 3zlv

X-ray diffraction
2.5Å resolution

Crystal structure of mouse acetylcholinesterase in complex with tabun and HI-6

Released:
DOI: 10.2210/pdb3zlv/pdb
PDB entry 3zlv coloured by chain, front view.
PDB entry 3zlv coloured by chain, side view.
PDB entry 3zlv 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

4 bound ligands:
Ligand HI6 2 x HI6
Ligand CO3 1 x CO3
Ligand 1KA 5 x 1KA
Ligand PE4 1 x PE4
1 modified residue:
Ligand SUN 2 x SUN

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-3
Spacegroup: P212121
Unit cell:
a: 79.57Å b: 112.38Å c: 226.99Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.176 0.226
Expression system: Homo sapiens

Quick links

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

Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach.
da Silva et al. (2019)
1 more