› 3g7b

X-ray diffraction
2.3Å resolution

Staphylococcus aureus Gyrase B co-complex with METHYL ({5-[4-(4-HYDROXYPIPERIDIN-1-YL)-2-PHENYL-1,3-THIAZOL-5-YL]-1H-PYRAZOL-3-YL}METHYL)CARBAMATE inhibitor

Released:
DOI: 10.2210/pdb3g7b/pdb
PDB entry 3g7b coloured by chain, front view.
PDB entry 3g7b coloured by chain, side view.
PDB entry 3g7b coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase.
Ronkin SM, Badia M, Bellon S, Grillot AL, Gross CH, Grossman TH, Mani N, Parsons JD, Stamos D, Trudeau M, Wei Y, Charifson PS
Bioorg Med Chem Lett 20 2828-31 (2010)
PMID: 20356737

Function and Biology Details

Reaction catalysed: 
ATP-dependent breakage, passage and rejoining of double-stranded DNA
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140941 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
DNA gyrase subunit B Chains: A, B
Molecule details ›
Chains: A, B
Length: 184 amino acids
Theoretical weight: 21.13 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A0K8 (Residues: 24-230; Coverage: 29%)
Gene name: gyrB
Sequence domains: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
Structure domains: Histidine kinase-like ATPase, C-terminal domain

Ligands and Environments

1 bound ligand:
Ligand B47 2 x B47
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: C2
Unit cell:
a: 144Å b: 55.84Å c: 50.42Å
α: 90° β: 99.8° γ: 90°
R-values:
R R work R free
0.212 0.209 0.275
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Thiazoles, Their Benzofused Systems, and Thiazolidinone Derivatives: Versatile and Promising Tools to Combat Antibiotic Resistance.
Cascioferro et al. (2020)
1 more

6 mentions without citation

Molecular docking and inhibition studies on the interactions of Bacopa monnieri's potent phytochemicals against pathogenic Staphylococcus aureus.
Emran et al. (2015)
5 more