› 4b83

X-ray diffraction
2.4Å resolution

Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide

Released:
DOI: 10.2210/pdb4b83/pdb
Model geometry
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PDB entry 4b83 coloured by chain, front view.
PDB entry 4b83 coloured by chain, side view.
PDB entry 4b83 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

7 bound ligands:
Ligand B3V 4 x B3V
Ligand EDO 12 x EDO
Ligand NAG 3 x NAG
Ligand PEG 3 x PEG
Ligand SO4 2 x SO4
Ligand PE8 1 x PE8
Ligand PG4 1 x PG4
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: MAX II BEAMLINE I911-2
Spacegroup: P212121
Unit cell:
a: 79.583Å b: 111.856Å c: 227.783Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.193 0.222
Expression system: Homo sapiens

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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)
16 other articles

2 mentions without citation

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

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