› 4emw

X-ray diffraction
2.39Å resolution

Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor EtVC-CoA

Released:
DOI: 10.2210/pdb4emw/pdb
PDB entry 4emw coloured by chain, front view.
PDB entry 4emw coloured by chain, side view.
PDB entry 4emw coloured by chain, top view.
Source organism: Staphylococcus aureus subsp. aureus USA300
Primary publication:
Turnover-dependent covalent inactivation of Staphylococcus aureus coenzyme A-disulfide reductase by coenzyme A-mimetics: mechanistic and structural insights.
Wallace BD, Edwards JS, Wallen JR, Moolman WJ, van der Westhuyzen R, Strauss E, Redinbo MR, Claiborne A
Biochemistry 51 7699-711 (2012)
PMID: 22954034

Function and Biology Details

Reaction catalysed: 
2 CoA + NADP(+) = CoA-disulfide + NADPH
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-173401 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Coenzyme A disulfide reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 436 amino acids
Theoretical weight: 49.09 KDa
Source organism: Staphylococcus aureus subsp. aureus USA300
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q2FIA5 (Residues: 2-437; Coverage: 100%)
Gene names: SAUSA300_0873, cdr
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand CAJ 2 x CAJ

Cofactor: Ligand FAD 2 x FAD
2 bound ligands:
Ligand MG 2 x MG
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P21
Unit cell:
a: 76.036Å b: 64.885Å c: 94.392Å
α: 90° β: 104.77° γ: 90°
R-values:
R R work R free
0.167 0.164 0.218
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Coping with inevitable accidents in metabolism.
Danchin A. (2017)
2 other articles

1 mention without citation

Turnover-dependent covalent inactivation of Staphylococcus aureus coenzyme A-disulfide reductase by coenzyme A-mimetics: mechanistic and structural insights.
Wallace et al. (2012)