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TitleStructure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 753-, Year 2015
Publish dateMay 29, 2014 (structure data deposition date)
AuthorsNaik, M. / Raichurkar, A. / Bandodkar, B.S. / Varun, B.V. / Bhat, S. / Kalkhambkar, R. / Murugan, K. / Menon, R. / Bhat, J. / Paul, B. ...Naik, M. / Raichurkar, A. / Bandodkar, B.S. / Varun, B.V. / Bhat, S. / Kalkhambkar, R. / Murugan, K. / Menon, R. / Bhat, J. / Paul, B. / Iyer, H. / Hussein, S. / Tucker, J.A. / Vogtherr, M. / Embrey, K.J. / Mcmiken, H. / Prasad, S. / Gill, A. / Ugarkar, B.G. / Venkatraman, J. / Read, J. / Panda, M.
External linksJ. Med. Chem. / PubMed:25486447
MethodsX-ray diffraction
Resolution1.98 - 2.5 Å
Structure data

PDB-4unn:
Mtb TMK in complex with compound 8
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4unp:
Mtb TMK in complex with compound 34
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4unq:
Mtb TMK in complex with compound 36
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4unr:
Mtb TMK in complex with compound 23
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-4uns:
Mtb TMK in complex with compound 40
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

Chemicals

ChemComp-QZZ:
4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid

ChemComp-HOH:
WATER

ChemComp-TXW:
5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one

ChemComp-H6D:
4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile

ChemComp-NA:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-QZE:
4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid

ChemComp-QZ3:
N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSFERASE / ATP TMP PHOSPHOTRANSFERASE / TRANSFER (ATP TMP PHOSPHOTRANSFERASE) / KINASE

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