› 2xi4

X-ray diffraction
2.3Å resolution

Torpedo californica Acetylcholinesterase in Complex with Aflatoxin B1 (Orthorhombic Space Group)

Released:
DOI: 10.2210/pdb2xi4/pdb
PDB entry 2xi4 coloured by chain, front view.
PDB entry 2xi4 coloured by chain, side view.
PDB entry 2xi4 coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
Backdoor opening mechanism in acetylcholinesterase based on X-ray crystallography and molecular dynamics simulations.
Sanson B, Colletier JP, Xu Y, Lang PT, Jiang H, Silman I, Sussman JL, Weik M
Protein Sci 20 1114-8 (2011)
PMID: 21594947

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
Macromolecule:
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
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

6 bound ligands:
Ligand AFT 2 x AFT
Ligand CL 4 x CL
Ligand PEG 6 x PEG
Ligand PGE 2 x PGE
Ligand NAG 5 x NAG
Ligand K 1 x K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P212121
Unit cell:
a: 91.73Å b: 107.03Å c: 150.73Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.182 0.18 0.234

Quick links

Citations

10 review citations

Coumarin: A Natural, Privileged and Versatile Scaffold for Bioactive Compounds.
Stefanachi et al. (2018)
9 more

8 mentions without citation

Enzymes for Detoxification of Various Mycotoxins: Origins and Mechanisms of Catalytic Action.
Lyagin et al. (2019)
7 more