› 6u37

X-ray diffraction
2.25Å resolution

Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B

Released:
DOI: 10.2210/pdb6u37/pdb
PDB entry 6u37 coloured by chain, front view.
PDB entry 6u37 coloured by chain, side view.
PDB entry 6u37 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
Gorecki L, Gerlits O, Kong X, Cheng X, Blumenthal DK, Taylor P, Ballatore C, Kovalevsky A, Radić Z
J Biol Chem 295 4079-4092 (2020)
PMID: 32019865

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-149584 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 550 amino acids
Theoretical weight: 60.29 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P22303 (Residues: 32-578; Coverage: 94%)
Gene name: ACHE
Sequence domains: Carboxylesterase family

Ligands and Environments

4 bound ligands:
Ligand VX 2 x VX
Ligand PQV 2 x PQV
Ligand GOL 4 x GOL
Ligand NO3 3 x NO3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P31
Unit cell:
a: 124.363Å b: 124.363Å c: 129.147Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.208 0.207 0.229
Expression system: Homo sapiens

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Citations

7 citation in other articles

Assessment of four organophosphorus pesticides as inhibitors of human acetylcholinesterase and butyrylcholinesterase.
Čadež et al. (2021)
6 more

3 mentions without citation

Pyrazoline Containing Compounds as Therapeutic Targets for Neurodegenerative Disorders.
Ahsan et al. (2022)
2 more