3G75

Crystal structure of Staphylococcus aureus Gyrase B co-complexed with 4-METHYL-5-[3-(METHYLSULFANYL)-1H-PYRAZOL-5-YL]-2-THIOPHEN-2-YL-1,3-THIAZOLE inhibitor

Summary for 3G75

• Entry DOI: 10.2210/pdb3g75/pdb
• Related: 3G7B 3G7E
• Descriptor: DNA gyrase subunit B, 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole (3 entities in total)
• Functional Keywords: antibiotic resistance, isomerase, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
• Biological source: Staphylococcus aureus
• Cellular location: Cytoplasm (Potential): P0A0K8
• Total number of polymer chains: 2
• Total formula weight: 42842.04

Authors

Wei, Y.,Charifson, P. (deposition date: 2009-02-09, release date: 2010-02-09, Last modification date: 2024-02-21)

Primary citation

Ronkin, S.M.,Badia, M.,Bellon, S.,Grillot, A.L.,Gross, C.H.,Grossman, T.H.,Mani, N.,Parsons, J.D.,Stamos, D.,Trudeau, M.,Wei, Y.,Charifson, P.S.
Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase.
Bioorg.Med.Chem.Lett., 20:2828-2831, 2010

PubMed Abstract: Bacterial DNA gyrase is an attractive target for the investigation of new antibacterial agents. Inhibitors of the GyrB subunit, which contains the ATP-binding site, are described in this communication. Novel, substituted 5-(1H-pyrazol-3-yl)thiazole compounds were identified as inhibitors of bacterial gyrase. Structure-guided optimization led to greater enzymatic potency and moderate antibacterial potency. Data are presented for the demonstration of selective enzyme inhibition of Escherichia coli GyrB over Staphylococcus aureus GyrB.

PubMed: 20356737
DOI: 10.1016/j.bmcl.2010.03.052

Experimental method

X-RAY DIFFRACTION (2.3 Å)