› 5fpp

X-ray diffraction
2.4Å resolution

Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6

Released:
DOI: 10.2210/pdb5fpp/pdb
PDB entry 5fpp coloured by chain, front view.
PDB entry 5fpp coloured by chain, side view.
PDB entry 5fpp coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Structure of a prereaction complex between the nerve agent sarin, its biological target acetylcholinesterase, and the antidote HI-6.
Allgardsson A, Berg L, Akfur C, Hörnberg A, Worek F, Linusson A, Ekström FJ
Proc Natl Acad Sci U S A 113 5514-9 (2016)
PMID: 27140636

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: 60.35 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

5 bound ligands:
Ligand NAG 1 x NAG
Ligand CO3 2 x CO3
Ligand P6G 1 x P6G
Ligand AE3 2 x AE3
Ligand HI6 2 x HI6
1 modified residue:
Ligand SGB 2 x SGB

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-3
Spacegroup: P212121
Unit cell:
a: 78.825Å b: 111.552Å c: 227.556Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.176 0.176 0.213
Expression system: Homo sapiens

Quick links

Citations

3 review citations

SAR study to find optimal cholinesterase reactivator against organophosphorous nerve agents and pesticides.
Gorecki et al. (2016)
2 more

4 mentions without citation

Structure of a prereaction complex between the nerve agent sarin, its biological target acetylcholinesterase, and the antidote HI-6.
Allgardsson et al. (2016)
3 more