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TitleDiscovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 9599-9616, Year 2017
Publish dateFeb 23, 2017 (structure data deposition date)
AuthorsFales, K.R. / Njoroge, F.G. / Brooks, H.B. / Thibodeaux, S. / Torrado, A. / Si, C. / Toth, J.L. / Mc Cowan, J.R. / Roth, K.D. / Thrasher, K.J. ...Fales, K.R. / Njoroge, F.G. / Brooks, H.B. / Thibodeaux, S. / Torrado, A. / Si, C. / Toth, J.L. / Mc Cowan, J.R. / Roth, K.D. / Thrasher, K.J. / Frimpong, K. / Lee, M.R. / Dally, R.D. / Shepherd, T.A. / Durham, T.B. / Margolis, B.J. / Wu, Z. / Wang, Y. / Atwell, S. / Wang, J. / Hui, Y.H. / Meier, T.I. / Konicek, S.A. / Geeganage, S.
External linksJ. Med. Chem. / PubMed:29072452
MethodsX-ray diffraction
Resolution1.79 - 2.39 Å
Structure data

PDB-5uy8:
Crystal structure of AICARFT bound to an antifolate
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-5uz0:
Crystal structure of AICARFT bound to an antifolate
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-8UM:
5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide

ChemComp-AMZ:
AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-8US:
N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / HYDROLASE / AICAR / AICARFT / AMZ

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