› 2xqk

X-ray diffraction
2.4Å resolution

X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(S)

Released:
DOI: 10.2210/pdb2xqk/pdb
PDB entry 2xqk coloured by chain, front view.
PDB entry 2xqk coloured by chain, side view.
PDB entry 2xqk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural study of the complex stereoselectivity of human butyrylcholinesterase for the neurotoxic V-agents.
Wandhammer M, Carletti E, Van der Schans M, Gillon E, Nicolet Y, Masson P, Goeldner M, Noort D, Nachon F
J Biol Chem 286 16783-9 (2011)
PMID: 21454498

Function and Biology Details

Reaction catalysed: 
An acylcholine + H(2)O = choline + a carboxylate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo octamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138986 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Cholinesterase Chain: A
Molecule details ›
Chain: A
Length: 527 amino acids
Theoretical weight: 59.47 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P06276 (Residues: 31-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
10 bound ligands:
Ligand GLY 1 x GLY
Ligand VX 1 x VX
Ligand SO4 2 x SO4
Ligand CA 1 x CA
Ligand NA 1 x NA
Ligand CL 2 x CL
Ligand K 1 x K
Ligand FUC 2 x FUC
Ligand NAG 6 x NAG
Ligand UNX 25 x UNX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: I422
Unit cell:
a: 154.92Å b: 154.92Å c: 127.39Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.16 0.157 0.217
Expression system: Cricetulus griseus

Quick links

Citations

3 review citations

Progress in the development of enzyme-based nerve agent bioscavengers.
Nachon et al. (2013)
2 more

3 mentions without citation

Imidazole aldoximes effective in assisting butyrylcholinesterase catalysis of organophosphate detoxification.
Sit et al. (2014)
2 more