› 2cek

X-ray diffraction
2.2Å resolution

Conformational Flexibility in the Peripheral Site of Torpedo californica Acetylcholinesterase Revealed by the Complex Structure with a Bifunctional Inhibitor

Released:
DOI: 10.2210/pdb2cek/pdb
PDB entry 2cek coloured by chain, front view.
PDB entry 2cek coloured by chain, side view.
PDB entry 2cek coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
Conformational flexibility in the peripheral site of Torpedo californica acetylcholinesterase revealed by the complex structure with a bifunctional inhibitor.
Colletier JP, Sanson B, Nachon F, Gabellieri E, Fattorusso C, Campiani G, Weik M
J Am Chem Soc 128 4526-7 (2006)
PMID: 16594661

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: 535 amino acids
Theoretical weight: 60.56 KDa
Source organism: Tetronarce californica
UniProt:
  • Canonical: P04058 (Residues: 22-556; Coverage: 95%)
Gene name: ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
4 bound ligands:
Ligand NAG 2 x NAG
Ligand N8T 1 x N8T
Ligand MES 2 x MES
Ligand PGE 4 x PGE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P3121
Unit cell:
a: 111.94Å b: 111.94Å c: 137.12Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.175 0.206

Quick links

Citations

4 review citations

Non-cholinergic effects of huperzine A: beyond inhibition of acetylcholinesterase.
Zhang et al. (2008)
3 more

10 mentions without citation

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