› 6td2

X-ray diffraction
2.8Å resolution

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

Released:
DOI: 10.2210/pdb6td2/pdb
PDB entry 6td2 coloured by chain, front view.
PDB entry 6td2 coloured by chain, side view.
PDB entry 6td2 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Physical Mechanisms Governing Substituent Effects on Arene-Arene Interactions in a Protein Milieu.
Andersson CD, Mishra BK, Forsgren N, Ekström F, Linusson A
J Phys Chem B 124 6529-6539 (2020)
PMID: 32610016

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: 543 amino acids
Theoretical weight: 59.76 KDa
Source organism: Mus musculus
Expression system: Homo sapiens
UniProt:
  • Canonical: P21836 (Residues: 32-574; Coverage: 93%)
Gene name: Ache
Sequence domains: Carboxylesterase family

Ligands and Environments

6 bound ligands:
Ligand NAG 2 x NAG
Ligand N2K 2 x N2K
Ligand EDO 6 x EDO
Ligand PG0 5 x PG0
Ligand PE4 1 x PE4
Ligand ETE 1 x ETE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-5
Spacegroup: P212121
Unit cell:
a: 78.957Å b: 111.957Å c: 227.429Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.175 0.175 0.215
Expression system: Homo sapiens

Quick links

Citations

1 citations in other articles

Structure-Activity Relationships Reveal Beneficial Selectivity Profiles of Inhibitors Targeting Acetylcholinesterase of Disease-Transmitting Mosquitoes.
Vidal-Albalat et al. (2023)

1 mention without citation

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