› 6f25

X-ray diffraction
3.05Å resolution

Crystal structure of human acetylcholinesterase in complex with C35.

Released:
DOI: 10.2210/pdb6f25/pdb
PDB entry 6f25 coloured by chain, front view.
PDB entry 6f25 coloured by chain, side view.
PDB entry 6f25 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
New evidence for dual binding site inhibitors of acetylcholinesterase as improved drugs for treatment of Alzheimer's disease.
Zueva I, Dias J, Lushchekina S, Semenov V, Mukhamedyarov M, Pashirova T, Babaev V, Nachon F, Petrova N, Nurullin L, Zakharova L, Ilyin V, Masson P, Petrov K
Neuropharmacology 155 131-141 (2019)
PMID: 31132435

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-149584 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 539 amino acids
Theoretical weight: 59.1 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P22303 (Residues: 36-574; Coverage: 93%)
Gene name: ACHE
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
4 bound ligands:
Ligand NAG 1 x NAG
Ligand SO4 12 x SO4
Ligand CVZ 2 x CVZ
Ligand CL 29 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P61
Unit cell:
a: 211.074Å b: 211.074Å c: 115.725Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.18 0.178 0.214
Expression system: Cricetulus griseus

Quick links

Citations

3 review citations

Alzheimer's Disease Pharmacotherapy in Relation to Cholinergic System Involvement.
Stanciu et al. (2019)
2 more

3 mentions without citation

Repurposing of Omarigliptin as a Neuroprotective Agent Based on Docking with A2A Adenosine and AChE Receptors, Brain GLP-1 Response and Its Brain/Plasma Concentration Ratio after 28 Days Multiple Doses in Rats Using LC-MS/MS.
Ayoub et al. (2021)
2 more