4B6C
Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide
Summary for 4B6C
| Entry DOI | 10.2210/pdb4b6c/pdb |
| Descriptor | DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit B, 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide, SODIUM ION, ... (4 entities in total) |
| Functional Keywords | isomerase, dna topoisomerase, inhibitor |
| Biological source | Mycobacterium smegmatis More |
| Total number of polymer chains | 2 |
| Total formula weight | 44982.65 |
| Authors | Tucker, J.A.,Shirude, P.S.,Madhavapeddi, P.,Hussein, S.,Basu, R.,Ghorpade, S. (deposition date: 2012-08-09, release date: 2013-01-23, Last modification date: 2024-05-01) |
| Primary citation | Shirude, P.S.,Madhavapeddi, P.,Tucker, J.A.,Murugan, K.,Patil, V.,Basavarajappa, H.,Raichurkar, A.V.,Humnabadkar, V.,Hussein, S.,Sharma, S.,Ramya, V.K.,Narayan, C.B.,Balganesh, T.S.,Sambandamurthy, V.K. Aminopyrazinamides: novel and specific GyrB inhibitors that kill replicating and nonreplicating Mycobacterium tuberculosis. ACS Chem. Biol., 8:519-523, 2013 Cited by PubMed Abstract: Aminopyrazinamides originated from a high throughput screen targeting the Mycobacterium smegmatis (Msm) GyrB ATPase. This series displays chemical tractability, robust structure-activity relationship, and potent antitubercular activity. The crystal structure of Msm GyrB in complex with one of the aminopyrazinamides revealed promising attributes of specificity against other broad spectrum pathogens and selectivity against eukaryotic kinases due to novel interactions at hydrophobic pocket, unlike other known GyrB inhibitors. The aminopyrazinamides display excellent mycobacterial kill under in vitro, intracellular, and hypoxic conditions. PubMed: 23268609DOI: 10.1021/cb300510w PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.2 Å) |
Structure validation
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