› 4b81

X-ray diffraction
2.8Å resolution

Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide

Released:
DOI: 10.2210/pdb4b81/pdb
PDB entry 4b81 coloured by chain, front view.
PDB entry 4b81 coloured by chain, side view.
PDB entry 4b81 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
Andersson CD, Forsgren N, Akfur C, Allgardsson A, Berg L, Engdahl C, Qian W, Ekström F, Linusson A
J Med Chem 56 7615-24 (2013)
PMID: 23984975

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: 60.23 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

5 bound ligands:
Ligand ZN4 2 x ZN4
Ligand SO4 2 x SO4
Ligand NAG 3 x NAG
Ligand PEG 8 x PEG
Ligand P6G 1 x P6G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-3
Spacegroup: P212121
Unit cell:
a: 77.959Å b: 109.876Å c: 227.926Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.196 0.239
Expression system: Homo sapiens

Quick links

Citations

1 review citation

Multitarget compounds bearing tacrine- and donepezil-like structural and functional motifs for the potential treatment of Alzheimer's disease.
Ismaili et al. (2017)
17 other articles

1 mention without citation

Physical Mechanisms Governing Substituent Effects on Arene-Arene Interactions in a Protein Milieu.
Andersson et al. (2020)