4cc5

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

Structural highlights

4cc5 is a 1 chain structure with sequence from Staphylococcus aureus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.88Å
Ligands:L5V, SO4
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

DNLJ_STAAU

Publication Abstract from PubMed

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.

Fragment-based discovery of 6-azaindazoles as inhibitors of bacterial DNA ligase.,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 AC, Massey F, McCloskey L, Mortenson PN, Pathuri P, Tisi D, Williams PA ACS Med Chem Lett. 2013 Oct 18;4(12):1208-12. doi: 10.1021/ml4003277. eCollection, 2013 Dec 12. PMID:24900632[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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Citations
3 reviews cite this structure
Successful generation of structural information for fragment-based drug discovery.
Öster et al. (2015)
2 more
6 other articles
No citations found

See Also

References

  1. ↑ 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 AC, Massey F, McCloskey L, Mortenson PN, Pathuri P, Tisi D, Williams PA. Fragment-based discovery of 6-azaindazoles as inhibitors of bacterial DNA ligase. ACS Med Chem Lett. 2013 Oct 18;4(12):1208-12. doi: 10.1021/ml4003277. eCollection, 2013 Dec 12. PMID:24900632 doi:http://dx.doi.org/10.1021/ml4003277

Contents


PDB ID 4cc5

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