5D6Q

Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand

Summary for 5D6Q

• Entry DOI: 10.2210/pdb5d6q/pdb
• Related: 5CPH 5CTU 5CTW 5CTX 5CTY 5D6P
• Descriptor: DNA gyrase subunit B, (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, ... (5 entities in total)
• Functional Keywords: dna gyrase, gyrb, ligand, structure-based design, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
• Biological source: Staphylococcus aureus
• Cellular location: Cytoplasm : P0A0K8
• Total number of polymer chains: 2
• Total formula weight: 48723.93

Authors

Zhang, J.,Yang, Q.,Cross, J.B.,Romero, J.A.C.,Ryan, M.D.,Lippa, B.,Dolle, R.E.,Andersen, O.A.,Barker, J.,Cheng, R.K.,Kahmann, J.,Felicetti, B.,Wood, M.,Scheich, C. (deposition date: 2015-08-12, release date: 2015-11-25, Last modification date: 2023-09-27)

Primary citation

Zhang, J.,Yang, Q.,Cross, J.B.,Romero, J.A.,Poutsiaka, K.M.,Epie, F.,Bevan, D.,Wang, B.,Zhang, Y.,Chavan, A.,Zhang, X.,Moy, T.,Daniel, A.,Nguyen, K.,Chamberlain, B.,Carter, N.,Shotwell, J.,Silverman, J.,Metcalf, C.A.,Ryan, D.,Lippa, B.,Dolle, R.E.
Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58:8503-8512, 2015

PubMed Abstract: The emergence and spread of multidrug resistant bacteria are widely believed to endanger human health. New drug targets and lead compounds exempt from cross-resistance with existing drugs are urgently needed. We report on the discovery of azaindole ureas as a novel class of bacterial gyrase B inhibitors and detail the story of their evolution from a de novo design hit based on structure-based drug design. These inhibitors show potent minimum inhibitory concentrations against fluoroquinolone resistant MRSA and other Gram-positive bacteria.

PubMed: 26460684
DOI: 10.1021/acs.jmedchem.5b00961

Experimental method

X-RAY DIFFRACTION (1.5 Å)