› 1hbj

X-ray diffraction
2.5Å resolution

X-ray Crystal structure of complex between Torpedo californica AChE and a reversible inhibitor, 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline

Released:
DOI: 10.2210/pdb1hbj/pdb
PDB entry 1hbj coloured by chain, front view.
PDB entry 1hbj coloured by chain, side view.
PDB entry 1hbj coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
A structure-based design approach to the development of novel, reversible AChE inhibitors.
Doucet-Personeni C, Bentley PD, Fletcher RJ, Kinkaid A, Kryger G, Pirard B, Taylor A, Taylor R, Taylor J, Viner R, Silman I, Sussman JL, Greenblatt HM, Lewis T
J Med Chem 44 3203-15 (2001)
PMID: 11563919

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: 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

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
4 bound ligands:
Ligand NAG 1 x NAG
Ligand FBQ 1 x FBQ
Ligand MES 1 x MES
Ligand PG4 1 x PG4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR300
Spacegroup: P3121
Unit cell:
a: 112.332Å b: 112.332Å c: 137.073Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.183 0.183 0.214

Quick links

Citations

7 review citations

The genesis of high-throughput structure-based drug discovery using protein crystallography.
Kuhn et al. (2002)
6 more

5 mentions without citation

Molecular dynamics simulations: advances and applications.
Hospital et al. (2015)
4 more