› 2jgf

X-ray diffraction
2.5Å resolution

Crystal structure of mouse acetylcholinesterase inhibited by non-aged fenamiphos

Released:
DOI: 10.2210/pdb2jgf/pdb
PDB entry 2jgf coloured by chain, front view.
PDB entry 2jgf coloured by chain, side view.
PDB entry 2jgf coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Crystal structures of acetylcholinesterase in complex with organophosphorus compounds suggest that the acyl pocket modulates the aging reaction by precluding the formation of the trigonal bipyramidal transition state.
Hörnberg A, Tunemalm AK, Ekström F
Biochemistry 46 4815-25 (2007)
PMID: 17402711

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149441 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 548 amino acids
Theoretical weight: 60.38 KDa
Source organism: Mus musculus
Expression system: Homo sapiens
UniProt:
  • Canonical: P21836 (Residues: 32-576; Coverage: 94%)
Gene name: Ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

3 bound ligands:
Ligand NAG 1 x NAG
Ligand P6G 1 x P6G
Ligand PGE 1 x PGE
1 modified residue:
Ligand SXE 2 x SXE

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I711
Spacegroup: P212121
Unit cell:
a: 79.06Å b: 111.73Å c: 224.46Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.214 0.253
Expression system: Homo sapiens

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Citations

6 review citations

Current challenges and trends in the discovery of agrochemicals.
Lamberth et al. (2013)
5 more

1 mention without citation

Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase.
Liu et al. (2009)