5D6P

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

5D6P の概要

• エントリーDOI: 10.2210/pdb5d6p/pdb
• 関連するPDBエントリー: 5CPH 5CTU 5CTW 5CTX 5CTY 5D6Q
• 分子名称: DNA gyrase subunit B, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, (4S)-2-METHYL-2,4-PENTANEDIOL, ... (5 entities in total)
• 機能のキーワード: dna gyrase, gyrb, ligand, structure-based design, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
• 由来する生物種: Staphylococcus aureus
• 細胞内の位置: Cytoplasm : P0A0K8
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 48842.46

構造登録者

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. (登録日: 2015-08-12, 公開日: 2015-11-25, 最終更新日: 2023-09-27)

主引用文献

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

実験手法

X-RAY DIFFRACTION (2.05 Å)