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4CC6

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

Summary for 4CC6
Entry DOI10.2210/pdb4cc6/pdb
Related4CC5
DescriptorDNA LIGASE, SULFATE ION, 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol, ... (4 entities in total)
Functional Keywordsligase, liga, antibiotic design
Biological sourceSTAPHYLOCOCCUS AUREUS
Total number of polymer chains1
Total formula weight37144.13
Authors
Primary citationHoward, S.,Amin, N.,Benowitz, A.B.,Chiarparin, E.,Cui, H.,Deng, X.,Heightman, T.D.,Holmes, D.J.,Hopkins, A.,Huang, J.,Jin, Q.,Kreatsoulas, C.,Martin, A.C.L.,Massey, F.,Mccloskey, L.,Mortenson, P.N.,Pathuri, P.,Tisi, D.,Williams, P.A.
Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase.
Acs Med.Chem.Lett., 4:1208-, 2013
Cited by
PubMed 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.
PubMed: 24900632
DOI: 10.1021/ML4003277
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.01 Å)
Structure validation

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