Structure of the adenylation domain of NAD(+)-dependent DNA ligase from Staphylococcus aureus

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2009 Nov 1;65(Pt 11):1078-82. doi: 10.1107/S1744309109036872. Epub 2009 Oct 13.

Abstract

DNA ligase catalyzes phosphodiester-bond formation between immediately adjacent 5'-phosphate and 3'-hydroxyl groups in double-stranded DNA and plays a central role in many cellular and biochemical processes, including DNA replication, repair and recombination. Bacterial NAD(+)-dependent DNA ligases have been extensively characterized as potential antibacterial targets because of their essentiality and their structural distinction from human ATP-dependent DNA ligases. The high-resolution structure of the adenylation domain of Staphylococcus aureus NAD(+)-dependent DNA ligase establishes the conserved domain architecture with other bacterial adenylation domains. Two apo crystal structures revealed that the active site possesses the preformed NAD(+)-binding pocket and the 'C2 tunnel' lined with hydrophobic residues: Leu80, Phe224, Leu287, Phe295 and Trp302. The C2 tunnel is unique to bacterial DNA ligases and the Leu80 side chain at the mouth of the tunnel points inside the tunnel and forms a narrow funnel in the S. aureus DNA ligase structure. Taken together with other DNA ligase structures, the S. aureus DNA ligase structure provides a basis for a more integrated understanding of substrate recognition and catalysis and will be also be of help in the development of small-molecule inhibitors.

MeSH terms

  • Amino Acid Sequence
  • Bacterial Proteins / chemistry*
  • Bacterial Proteins / genetics
  • Binding Sites
  • Crystallography, X-Ray
  • DNA Ligases / antagonists & inhibitors
  • DNA Ligases / chemistry*
  • DNA Ligases / genetics
  • Humans
  • Models, Molecular
  • Molecular Sequence Data
  • NAD / chemistry
  • Protein Structure, Tertiary*
  • Sequence Alignment
  • Staphylococcus aureus / enzymology*

Substances

  • Bacterial Proteins
  • NAD
  • DNA Ligases
  • DNA ligase (NAD)

Associated data

  • PDB/3JSL
  • PDB/3JSN