› 3k9b

X-ray diffraction
3.1Å resolution

Crystal structure of human liver carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Cyclosarin (GF)

Released:
DOI: 10.2210/pdb3k9b/pdb
PDB entry 3k9b coloured by chain, front view.
PDB entry 3k9b coloured by chain, side view.
PDB entry 3k9b coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Human carboxylesterase 1 stereoselectively binds the nerve agent cyclosarin and spontaneously hydrolyzes the nerve agent sarin.
Hemmert AC, Otto TC, Wierdl M, Edwards CC, Fleming CD, MacDonald M, Cashman JR, Potter PM, Cerasoli DM, Redinbo MR
Mol Pharmacol 77 508-16 (2010)
PMID: 20051531

Function and Biology Details

Reactions catalysed: 
A carboxylic ester + H(2)O = an alcohol + a carboxylate
A steryl ester + H(2)O = a sterol + a fatty acid
4-methylumbelliferyl acetate + H(2)O = 4-methylumbelliferone + acetate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
homo trimer
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149880 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Liver carboxylesterase 1 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 529 amino acids
Theoretical weight: 58.4 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P23141 (Residues: 24-553; Coverage: 96%)
Gene names: CES1, CES2, SES1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

1 bound ligand:
Ligand WW2 3 x WW2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P212121
Unit cell:
a: 55.61Å b: 179.88Å c: 200.06Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.27 0.266 0.299
Expression system: Spodoptera frugiperda

Quick links

Citations

9 review citations

Destruction and detection of chemical warfare agents.
Kim et al. (2011)
8 more

5 mentions without citation

Human carboxylesterase 1 stereoselectively binds the nerve agent cyclosarin and spontaneously hydrolyzes the nerve agent sarin.
Hemmert et al. (2010)
4 more