› 7r4e

X-ray diffraction
3Å resolution

RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium

Released:
DOI: 10.2210/pdb7r4e/pdb
PDB entry 7r4e coloured by chain, front view.
PDB entry 7r4e coloured by chain, side view.
PDB entry 7r4e coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Lindgren C, Forsgren N, Hoster N, Akfur C, Artursson E, Edvinsson L, Svensson R, Worek F, Ekström F, Linusson A
Chemistry e202200678 (2022)
PMID: 35420233

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: 59.9 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

5 bound ligands:
Ligand I1X 2 x I1X
Ligand NAG 4 x NAG
Ligand PG0 5 x PG0
Ligand TOE 3 x TOE
Ligand P15 1 x P15
1 modified residue:
Ligand RVX 2 x RVX

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-3
Spacegroup: P212121
Unit cell:
a: 78.956Å b: 110.997Å c: 227.549Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.165 0.164 0.205
Expression system: Homo sapiens

Quick links

Citations

1 mention without citation

Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Lindgren et al. (2022)