4cc6

X-ray diffraction
2.01Å resolution

Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase

Released:
Source organism: Staphylococcus aureus
Entry authors: Howard S, Amin N, Benowitz AB, Chiarparin E, Cui H, Deng X, Heightman TD, Holmes DJ, Hopkins A, Huang J, Jin Q, Kreatsoulas C, Martin ACL, Massey F, McCloskey L, Mortenson PN, Pathuri P, Tisi D, Williams PA

Function and Biology Details

Reaction catalysed:
(1a) NAD(+) + [DNA ligase]-L-lysine = [DNA ligase]-N(6)-(5'-adenylyl)-L-lysine + beta-nicotinamide D-nucleotide
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
DNA ligase Chain: A
Molecule details ›
Chain: A
Length: 318 amino acids
Theoretical weight: 36.72 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9AIU7 (Residues: 1-312; Coverage: 47%)
Gene names: lig, ligA
Sequence domains: NAD-dependent DNA ligase adenylation domain
Structure domains:

Ligands and Environments

2 bound ligands:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: C2
Unit cell:
a: 171.031Å b: 39.78Å c: 48.95Å
α: 90° β: 89.92° γ: 90°
R-values:
R R work R free
0.232 0.229 0.296
Expression system: Escherichia coli BL21(DE3)