› 3pui

X-ray diffraction
1.53Å resolution

Cocaine Esterase with mutations G4C, S10C

Released:
DOI: 10.2210/pdb3pui/pdb
PDB entry 3pui coloured by chain, front view.
PDB entry 3pui coloured by chain, side view.
PDB entry 3pui coloured by chain, top view.
Source organism: Rhodococcus sp. MB1 'Bresler 1999'
Primary publication:
Subunit stabilization and polyethylene glycolation of cocaine esterase improves in vivo residence time.
Narasimhan D, Collins GT, Nance MR, Nichols J, Edwald E, Chan J, Ko MC, Woods JH, Tesmer JJ, Sunahara RK
Mol Pharmacol 80 1056-65 (2011)
PMID: 21890748

Function and Biology Details

Reaction catalysed: 
Cocaine + H(2)O = ecgonine methyl ester + benzoate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192229 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cocaine esterase Chain: A
Molecule details ›
Chain: A
Length: 587 amino acids
Theoretical weight: 63.77 KDa
Source organism: Rhodococcus sp. MB1 'Bresler 1999'
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9L9D7 (Residues: 1-574; Coverage: 100%)
Gene name: cocE
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand CL 5 x CL
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P6522
Unit cell:
a: 105.67Å b: 105.67Å c: 222.406Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.156 0.155 0.177
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Nano-antidotes for drug overdose and poisoning.
Forster et al. (2015)
1 more

3 mentions without citation

Rational design, preparation, and characterization of a therapeutic enzyme mutant with improved stability and function for cocaine detoxification.
Fang et al. (2014)
2 more