3G7E

Crystal structure of E. coli Gyrase B co-complexed with PROP-2-YN-1-YL {[5-(4-PIPERIDIN-1-YL-2-PYRIDIN-3-YL-1,3-THIAZOL-5-YL)-1H-PYRAZOL-3-YL]METHYL}CARBAMATE inhibitor

Summary for 3G7E

• Entry DOI: 10.2210/pdb3g7e/pdb
• Related: 3G75 3G7B
• Descriptor: DNA gyrase subunit B, prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate (3 entities in total)
• Functional Keywords: isomerase, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
• Biological source: Escherichia coli
• Cellular location: Cytoplasm (By similarity): C3SLN3
• Total number of polymer chains: 1
• Total formula weight: 22721.58

Authors

Wei, Y.,Charifson, P. (deposition date: 2009-02-09, release date: 2010-02-09, Last modification date: 2023-09-06)

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 (2.2 Å)