› 4a16

X-ray diffraction
2.65Å resolution

Structure of mouse Acetylcholinesterase complex with Huprine derivative

Released:
DOI: 10.2210/pdb4a16/pdb
PDB entry 4a16 coloured by chain, front view.
PDB entry 4a16 coloured by chain, side view.
PDB entry 4a16 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Huprine derivatives as sub-nanomolar human acetylcholinesterase inhibitors: from rational design to validation by X-ray crystallography.
Ronco C, Carletti E, Colletier JP, Weik M, Nachon F, Jean L, Renard PY
ChemMedChem 7 400-5 (2012)
PMID: 22052791

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-149441 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetylcholinesterase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 545 amino acids
Theoretical weight: 59.89 KDa
Source organism: Mus musculus
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P21836 (Residues: 35-574; Coverage: 93%)
Gene name: Ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

4 bound ligands:
Ligand H34 4 x H34
Ligand SO4 14 x SO4
Ligand CL 5 x CL
Ligand NAG 1 x NAG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P212121
Unit cell:
a: 137.94Å b: 171.93Å c: 225.32Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.157 0.155 0.206
Expression system: Cricetulus griseus

Quick links

Citations

2 review citations

New insights into the kinetic target-guided synthesis of protein ligands.
Oueis et al. (2015)
1 more