4CC6: Fragment-based Discovery Of 6 Azaindazoles As Inhibitors Of Bacterial Dna Ligase

Citation:
Abstract
Herein we describe the application of fragment-based drug design to bacterial DNA ligase. X-ray crystallography was used to guide structure-based optimization of a fragment-screening hit to give novel, nanomolar, AMP-competitive inhibitors. The lead compound 13 showed antibacterial activity across a range of pathogens. Data to demonstrate mode of action was provided using a strain of S. aureus, engineered to overexpress DNA ligase.
PDB ID: 4CC6Download
MMDB ID: 120743
PDB Deposition Date: 2013/10/18
Updated in MMDB: 2014/06
Experimental Method:
x-ray diffraction
Resolution: 2.01  Å
Source Organism:
Similar Structures:
Biological Unit for 4CC6: monomeric; determined by author and by software (PISA)
Molecular Components in 4CC6
Label Count Molecule
Protein (1 molecule)
1
DNA Ligase
Molecule annotation
Chemicals (2 molecules)
1
1
2
1
* Click molecule labels to explore molecular sequence information.

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