› 6fse

X-ray diffraction
2.7Å resolution

Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15)

Released:
DOI: 10.2210/pdb6fse/pdb
PDB entry 6fse coloured by chain, front view.
PDB entry 6fse coloured by chain, side view.
PDB entry 6fse coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
Knutsson S, Engdahl C, Kumari R, Forsgren N, Lindgren C, Kindahl T, Kitur S, Wachira L, Kamau L, Ekström F, Linusson A
J Med Chem 61 10545-10557 (2018)
PMID: 30339371

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
Molecule details ›
Chains: A, B
Length: 548 amino acids
Theoretical weight: 60.16 KDa
Source organism: Mus musculus
Expression system: Homo sapiens
UniProt:
  • Canonical: P21836 (Residues: 32-574; Coverage: 93%)
Gene name: Ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

4 bound ligands:
Ligand E5K 2 x E5K
Ligand 1PG 1 x 1PG
Ligand PEG 1 x PEG
Ligand PG0 3 x PG0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.3
Spacegroup: P212121
Unit cell:
a: 79.525Å b: 111.885Å c: 226.535Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.204 0.243
Expression system: Homo sapiens

Quick links

Citations

2 review citations

Anopheles metabolic proteins in malaria transmission, prevention and control: a review.
Adedeji et al. (2020)
1 more