› 2xmd

X-ray diffraction
2.3Å resolution

G117H mutant of human butyrylcholinesterase in complex with echothiophate

Released:
DOI: 10.2210/pdb2xmd/pdb
PDB entry 2xmd coloured by chain, front view.
PDB entry 2xmd coloured by chain, side view.
PDB entry 2xmd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
X-ray crystallographic snapshots of reaction intermediates in the G117H mutant of human butyrylcholinesterase, a nerve agent target engineered into a catalytic bioscavenger.
Nachon F, Carletti E, Wandhammer M, Nicolet Y, Schopfer LM, Masson P, Lockridge O
Biochem J 434 73-82 (2011)
PMID: 21091433

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 (3 distinct):
Cholinesterase Chain: A
Molecule details ›
Chain: A
Length: 529 amino acids
Theoretical weight: 59.79 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P06276 (Residues: 29-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUL
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
8 bound ligands:
Ligand UNX 21 x UNX
Ligand DEP 1 x DEP
Ligand SO4 1 x SO4
Ligand CL 4 x CL
Ligand BR 1 x BR
Ligand NA 2 x NA
Ligand CA 1 x CA
Ligand NAG 3 x NAG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: I422
Unit cell:
a: 154.88Å b: 154.88Å c: 127.53Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.17 0.214
Expression system: Cricetulus griseus

Quick links

Citations

6 review citations

Highlights on contemporary recognition and sensing of fluoride anion in solution and in the solid state.
Cametti et al. (2013)
5 more

3 mentions without citation

Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents.
Lushchekina et al. (2018)
2 more