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TitleDiscovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK).
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 10010-10021, Year 2012
Publish dateAug 28, 2012 (structure data deposition date)
AuthorsMartinez-Botella, G. / Breen, J.N. / Duffy, J.E. / Dumas, J. / Geng, B. / Gowers, I.K. / Green, O.M. / Guler, S. / Hentemann, M.F. / Hernandez-Juan, F.A. ...Martinez-Botella, G. / Breen, J.N. / Duffy, J.E. / Dumas, J. / Geng, B. / Gowers, I.K. / Green, O.M. / Guler, S. / Hentemann, M.F. / Hernandez-Juan, F.A. / Joseph-McCarthy, D. / Kawatkar, S. / Larsen, N.A. / Lazari, O. / Loch, J.T. / Macritchie, J.A. / McKenzie, A.R. / Newman, J.V. / Olivier, N.B. / Otterson, L.G. / Owens, A.P. / Read, J. / Sheppard, D.W. / Keating, T.A.
External linksJ. Med. Chem. / PubMed:23043329
MethodsX-ray diffraction
Resolution1.71 - 2.05 Å
Structure data

PDB-4gsy:
Crystal structure of thymidylate kinase from Staphylococcus aureus bound to inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-4hdc:
Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK: Compound 41)
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-4hej:
Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK): Compund 16
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-0Y5:
4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid

ChemComp-HOH:
WATER

ChemComp-13Y:
2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid

ChemComp-14D:
5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione

Source
  • staphylococcus aureus subsp. aureus (bacteria)
KeywordsTransferase/Transferase inhibitor / Transferase / nucleotide binding / thymidylate kinase activity / ATP binding / kinase activity / transferase activity / Transferase-Transferase inhibitor complex / Kinase / TMP / active site / TMK / inhibitor / antibacterial / DNA repair / dTMP ATP / phosphorylation

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