› 6zwe

X-ray diffraction
3Å resolution

Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide)

Released:
DOI: 10.2210/pdb6zwe/pdb
PDB entry 6zwe coloured by chain, front view.
PDB entry 6zwe coloured by chain, side view.
PDB entry 6zwe coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Chavarria D, Da Silva O, Benfeito S, Barreiro S, Garrido J, Cagide F, Soares P, Remião F, Brazzolotto X, Nachon F, Oliveira PJ, Dias J, Borges F
Antioxidants (Basel) 10 (2021)
PMID: 33672269

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: 542 amino acids
Theoretical weight: 59.45 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P22303 (Residues: 33-574; Coverage: 93%)
Gene name: ACHE
Sequence domains: Carboxylesterase family

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
5 bound ligands:
Ligand NAG 1 x NAG
Ligand QRH 1 x QRH
Ligand SO4 18 x SO4
Ligand BR 2 x BR
Ligand CL 23 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 2
Spacegroup: P61
Unit cell:
a: 211.35Å b: 211.35Å c: 115.9Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.198 0.198 0.242
Expression system: Cricetulus griseus

Quick links

Citations

1 review citation

Nanotechnology-Based Drug Delivery Strategies to Repair the Mitochondrial Function in Neuroinflammatory and Neurodegenerative Diseases.
González et al. (2021)
3 other articles

3 mentions without citation

In Silico Molecular Docking Analysis of Karanjin against Alzheimer's and Parkinson's Diseases as a Potential Natural Lead Molecule for New Drug Design, Development and Therapy.
Gnanaraj et al. (2022)
2 more