› 7p1n

X-ray diffraction
2.95Å resolution

Crystal structure of human acetylcholinesterase in complex with (2R,3R,4S,5S,6R)-2-{4-[1-(4-{5-hydroxy-6-[(E)-(hydroxyimino)methyl]pyridin-2-yl}butyl)-1H-1,2,3-triazol-4-yl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol oxime

Released:
DOI: 10.2210/pdb7p1n/pdb
PDB entry 7p1n coloured by chain, front view.
PDB entry 7p1n coloured by chain, side view.
PDB entry 7p1n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
Da Silva O, Probst N, Landry C, Hanak AS, Warnault P, Coisne C, Calas AG, Gosselet F, Courageux C, Gastellier AJ, Trancart M, Baati R, Dehouck MP, Jean L, Nachon F, Renard PY, Dias J
J Med Chem 65 4649-4666 (2022)
PMID: 35255209

Function and Biology Details

Reaction catalysed: 
Acetylcholine + H(2)O = choline + acetate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149585 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (5 distinct):
Acetylcholinesterase Chains: aa, bb
Molecule details ›
Chains: aa, bb
Length: 257 amino acids
Theoretical weight: 27.78 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P22303 (Residues: 33-289; Coverage: 44%)
Gene name: ACHE
Sequence domains: Carboxylesterase family
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 282 amino acids
Theoretical weight: 31.48 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P22303 (Residues: 293-574; Coverage: 48%)
Gene name: ACHE
Sequence domains: Carboxylesterase family

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, BMA, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, GAL, SIA
Carbohydrate polymer
5 bound ligands:
Ligand 4J1 2 x 4J1
Ligand SO4 13 x SO4
Ligand CL 26 x CL
Ligand GOL 1 x GOL
Ligand MG 5 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P61
Unit cell:
a: 212.29Å b: 212.29Å c: 116.085Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.172 0.172 0.205
Expression system: Cricetulus griseus

Quick links

Citations

1 review citation

Strategies for enhanced bioavailability of oxime reactivators in the central nervous system.
Prchalova et al. (2023)
3 other articles

1 mention without citation

A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
Da Silva et al. (2022)