› 2dfp

X-ray diffraction
2.3Å resolution

X-RAY STRUCTURE OF AGED DI-ISOPROPYL-PHOSPHORO-FLUORIDATE (DFP) BOUND TO ACETYLCHOLINESTERASE

Released:
DOI: 10.2210/pdb2dfp/pdb
PDB entry 2dfp coloured by chain, front view.
PDB entry 2dfp coloured by chain, side view.
PDB entry 2dfp coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
Crystal structures of aged phosphonylated acetylcholinesterase: nerve agent reaction products at the atomic level.
Millard CB, Kryger G, Ordentlich A, Greenblatt HM, Harel M, Raves ML, Segall Y, Barak D, Shafferman A, Silman I, Sussman JL
Biochemistry 38 7032-9 (1999)
PMID: 10353814

Function and Biology Details

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

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: 534 amino acids
Theoretical weight: 60.57 KDa
Source organism: Tetronarce californica
UniProt:
  • Canonical: P04058 (Residues: 23-556; Coverage: 95%)
Gene name: ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
2 bound ligands:
Ligand NAG 1 x NAG
Ligand MES 1 x MES
1 modified residue:
Ligand MIS 1 x MIS

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P3121
Unit cell:
a: 112.636Å b: 112.636Å c: 136.881Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.186 0.186 0.228

Quick links

Citations

24 review citations

Destruction and detection of chemical warfare agents.
Kim et al. (2011)
23 more

7 mentions without citation

Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray versus molecular dynamics.
Xu et al. (2008)
6 more