› 1w76

X-ray diffraction
2.3Å resolution

Orthorhombic form of Torpedo californica acetylcholinesterase (AChE) complexed with bis-acting galanthamine derivative

Released:
DOI: 10.2210/pdb1w76/pdb
PDB entry 1w76 coloured by chain, front view.
PDB entry 1w76 coloured by chain, side view.
PDB entry 1w76 coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
The complex of a bivalent derivative of galanthamine with torpedo acetylcholinesterase displays drastic deformation of the active-site gorge: implications for structure-based drug design.
Greenblatt HM, Guillou C, Guénard D, Argaman A, Botti S, Badet B, Thal C, Silman I, Sussman JL
J Am Chem Soc 126 15405-11 (2004)
PMID: 15563167

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

2 bound ligands:
Ligand NAG 4 x NAG
Ligand GNT 2 x GNT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P212121
Unit cell:
a: 91.223Å b: 105.253Å c: 150.559Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.236 0.236 0.283

Quick links

Citations

8 review citations

Fragment-based lead discovery: a chemical update.
Erlanson DA. (2006)
7 more

3 mentions without citation

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