6QX1
2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA.
Summary for 6QX1
| Entry DOI | 10.2210/pdb6qx1/pdb |
| Descriptor | DNA gyrase subunit B, DNA gyrase subunit A, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... (9 entities in total) |
| Functional Keywords | inhibitor, dna complex, isomerase |
| Biological source | Staphylococcus aureus More |
| Total number of polymer chains | 6 |
| Total formula weight | 169966.45 |
| Authors | Bax, B.D. (deposition date: 2019-03-06, release date: 2019-04-17, Last modification date: 2024-01-24) |
| Primary citation | Thalji, R.K.,Raha, K.,Andreotti, D.,Checchia, A.,Cui, H.,Meneghelli, G.,Profeta, R.,Tonelli, F.,Tommasi, S.,Bakshi, T.,Donovan, B.T.,Howells, A.,Jain, S.,Nixon, C.,Quinque, G.,McCloskey, L.,Bax, B.D.,Neu, M.,Chan, P.F.,Stavenger, R.A. Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29:1407-1412, 2019 Cited by PubMed Abstract: A series of DNA gyrase inhibitors were designed based on the X-ray structure of a parent thiophene scaffold with the objective to improve biochemical and whole-cell antibacterial activity, while reducing cardiac ion channel activity. The binding mode and overall design hypothesis of one series was confirmed with a co-crystal structure with DNA gyrase. Although some analogs retained both biochemical activity and whole-cell antibacterial activity, we were unable to significantly improve the activity of the series and analogs retained activity against the cardiac ion channels, therefore we stopped optimization efforts. PubMed: 30962087DOI: 10.1016/j.bmcl.2019.03.029 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.65 Å) |
Structure validation
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