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Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity

X-ray diffraction
1.69Å resolution
PDB entry 4ggl coloured by chain, front view.
PDB entry 4ggl coloured by chain, side view.
PDB entry 4ggl coloured by chain, top view.
Source organism: Enterococcus faecalis V583
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: DNA gyrase subunit B
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Multimeric state: monomeric
Accessible surface area: 9718.94 Å2
Buried surface area: 230.8 Å2
Dissociation area: 115.4 Å2
Dissociation energy (ΔGdiss): 0.61 kcal/mol
Dissociation entropy (TΔSdiss): 0.85 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-182889

Macromolecules

DNA gyrase subunit B
Chain: A
Length: 215 amino acids
Theoretical weight: 23.84 KDa
Source organism: Enterococcus faecalis V583
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q839Z1 (Residues: 18-224; Coverage: 32%)
Gene names: EF_0005, gyrB
Pfam: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
InterPro:
CATH: Histidine kinase-like ATPase, C-terminal domain
DNA gyrase subunit B in PDB entry 4ggl, assembly 1, front view.
DNA gyrase subunit B in PDB entry 4ggl, assembly 1, side view.
DNA gyrase subunit B in PDB entry 4ggl, assembly 1, top view.
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