› 2bag

X-ray diffraction
2.4Å resolution

3D Structure of Torpedo californica acetylcholinesterase complexed with Ganstigmine

Released:
DOI: 10.2210/pdb2bag/pdb
PDB entry 2bag coloured by chain, front view.
PDB entry 2bag coloured by chain, side view.
PDB entry 2bag coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
Structural determinants of Torpedo californica acetylcholinesterase inhibition by the novel and orally active carbamate based anti-alzheimer drug ganstigmine (CHF-2819).
Bartolucci C, Siotto M, Ghidini E, Amari G, Bolzoni PT, Racchi M, Villetti G, Delcanale M, Lamba D
J Med Chem 49 5051-8 (2006)
PMID: 16913695

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
Macromolecule:
Acetylcholinesterase Chain: A
Molecule details ›
Chain: A
Length: 543 amino acids
Theoretical weight: 61.33 KDa
Source organism: Tetronarce californica
UniProt:
  • Canonical: P04058 (Residues: 22-564; Coverage: 96%)
Gene name: ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

4 bound ligands:
Ligand NAG 2 x NAG
Ligand 1PE 1 x 1PE
Ligand GSG 1 x GSG
Ligand MES 2 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ELETTRA BEAMLINE 5.2R
Spacegroup: P3121
Unit cell:
a: 111.736Å b: 111.736Å c: 136.824Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.19 0.19 0.236

Quick links

Citations

3 review citations

Molecular interactions of cholinesterases inhibitors using in silico methods: current status and future prospects.
Khan MT. (2009)
2 more

5 mentions without citation

Structure-based search for new inhibitors of cholinesterases.
Bajda et al. (2013)
4 more