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TitleMtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 1224-1229, Year 2017
Publish dateSep 20, 2017 (structure data deposition date)
AuthorsWang, T. / Bemis, G. / Hanzelka, B. / Zuccola, H. / Wynn, M. / Moody, C.S. / Green, J. / Locher, C. / Liu, A. / Gao, H. ...Wang, T. / Bemis, G. / Hanzelka, B. / Zuccola, H. / Wynn, M. / Moody, C.S. / Green, J. / Locher, C. / Liu, A. / Gao, H. / Xu, Y. / Wang, S. / Wang, J. / Bennani, Y.L. / Thomson, J.A. / Muh, U.
External linksACS Med Chem Lett / PubMed:29259738
MethodsX-ray diffraction
Resolution2.88 - 3.01 Å
Structure data

PDB-6b2p:
Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis
Method: X-RAY DIFFRACTION / Resolution: 3.01 Å

PDB-6b2q:
Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis
Method: X-RAY DIFFRACTION / Resolution: 2.88 Å

Chemicals

ChemComp-CJJ:
5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide

ChemComp-0BD:
3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSFERASE/INHIBITOR / kinase / drug design / tuberculosis / TRANSFERASE-INHIBITOR complex

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