› 2wg1

X-ray diffraction
2.2Å resolution

TERNARY COMPLEX OF THE AGED CONJUGATE OF TORPEDO CALIFORNICA ACEYLCHOLINESTERASE WITH SOMAN AND 2-PAM

Released:
DOI: 10.2210/pdb2wg1/pdb
PDB entry 2wg1 coloured by chain, front view.
PDB entry 2wg1 coloured by chain, side view.
PDB entry 2wg1 coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
Crystallographic snapshots of nonaged and aged conjugates of soman with acetylcholinesterase, and of a ternary complex of the aged conjugate with pralidoxime.
Sanson B, Nachon F, Colletier JP, Froment MT, Toker L, Greenblatt HM, Sussman JL, Ashani Y, Masson P, Silman I, Weik M
J Med Chem 52 7593-603 (2009)
PMID: 19642642

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-137375 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Acetylcholinesterase Chain: A
Molecule details ›
Chain: A
Length: 537 amino acids
Theoretical weight: 60.74 KDa
Source organism: Tetronarce californica
UniProt:
  • Canonical: P04058 (Residues: 22-558; Coverage: 95%)
Gene name: ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
7 bound ligands:
Ligand NAG 1 x NAG
Ligand GB 1 x GB
Ligand FP1 1 x FP1
Ligand MES 4 x MES
Ligand PG4 4 x PG4
Ligand PGE 3 x PGE
Ligand PEG 5 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P3121
Unit cell:
a: 111.91Å b: 111.91Å c: 137.17Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.168 0.166 0.212

Quick links

Citations

7 review citations

The value of novel oximes for treatment of poisoning by organophosphorus compounds.
Worek et al. (2013)
6 more

2 mentions without citation

Limitations in current acetylcholinesterase structure-based design of oxime antidotes for organophosphate poisoning.
Kovalevsky et al. (2016)
1 more