Reaction Details | |||
---|---|---|---|
Report a problem with these data | |||
Target | DNA gyrase subunit A/B | ||
Ligand | BDBM50597276 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_2223208 (CHEMBL5136542) | ||
IC50 | 190±n/a nM | ||
Citation | Lu, Y; Mann, CA; Nolan, S; Collins, JA; Parker, E; Papa, J; Vibhute, S; Jahanbakhsh, S; Thwaites, M; Hufnagel, D; Hazbón, MH; Moreno, J; Stedman, TT; Wittum, T; Wozniak, DJ; Osheroff, N; Yalowich, JC; Mitton-Fry, MJ 1,3-Dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Expanding Structural Diversity and the Antibacterial Spectrum. ACS Med Chem Lett13:955-963 (2022) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
DNA gyrase subunit A/B | |||
Name: | DNA gyrase subunit A/B | ||
Synonyms: | DNA Gyrase | ||
Type: | A2B2 tetramer | ||
Mol. Mass.: | n/a | ||
Description: | n/a | ||
Components: | This complex has 2 components. | ||
Component 1 | |||
Name: | DNA gyrase subunit A | ||
Synonyms: | DNA gyrase subunit A (gyrA) | GYRA_STAAU | gyrA | ||
Type: | Enzyme Subunit | ||
Mol. Mass.: | 99588.82 | ||
Organism: | Staphylococcus aureus | ||
Description: | n/a | ||
Residue: | 889 | ||
Sequence: |
| ||
Component 2 | |||
Name: | DNA gyrase subunit B | ||
Synonyms: | DNA gyrase | DNA gyrase subunit B (DNA gyraseB) | DNA gyrase subunit B (gyrB) | GYRB_STAAU | gyrB | ||
Type: | Enzyme Subunit | ||
Mol. Mass.: | 72530.91 | ||
Organism: | Staphylococcus aureus | ||
Description: | n/a | ||
Residue: | 644 | ||
Sequence: |
| ||
BDBM50597276 | |||
n/a | |||
Name | BDBM50597276 | ||
Synonyms: | CHEMBL5177294 | ||
Type | Small organic molecule | ||
Emp. Form. | C23H22FN5O7 | ||
Mol. Mass. | 499.4485 | ||
SMILES | [H][C@@]1(OC[C@@H](CO1)NC(=O)c1ccc2OCC(=O)Nc2n1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wD:21.24,4.7,1.0,(-1.88,-1.31,;-1.49,.18,;-.73,1.51,;.81,1.5,;1.57,.17,;.8,-1.15,;-.72,-1.14,;3.11,.17,;3.88,1.5,;3.11,2.83,;5.42,1.5,;6.18,.16,;7.71,.15,;8.49,1.48,;10.02,1.47,;10.8,2.8,;10.04,4.14,;10.81,5.48,;8.49,4.15,;7.71,2.82,;6.18,2.82,;-3.01,.18,;-3.34,1.68,;-4.16,-.85,;-4.15,-2.39,;-2.82,-3.15,;-1.5,-2.37,;-2.81,-4.7,;-4.14,-5.47,;-5.47,-4.7,;-6.81,-5.48,;-8.14,-4.71,;-8.14,-3.16,;-9.48,-2.4,;-10.81,-3.17,;-6.81,-2.4,;-5.47,-3.16,)| | ||
Structure |