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TitleInhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 10272-10276, Year 2012
Publish dateMar 7, 2012 (structure data deposition date)
AuthorsCarosati, E. / Tochowicz, A. / Marverti, G. / Guaitoli, G. / Benedetti, P. / Ferrari, S. / Stroud, R.M. / Finer-Moore, J. / Luciani, R. / Farina, D. ...Carosati, E. / Tochowicz, A. / Marverti, G. / Guaitoli, G. / Benedetti, P. / Ferrari, S. / Stroud, R.M. / Finer-Moore, J. / Luciani, R. / Farina, D. / Cruciani, G. / Costi, M.P.
External linksJ. Med. Chem. / PubMed:23075414
MethodsX-ray diffraction
Resolution2.302 Å
Structure data

PDB-4e28:
Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.302 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-0MZ:
2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide

ChemComp-9MZ:
2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Human Thymidylate Synthase (hTS) inactive conformation / hTS-Inhibitor complex / TRANSFERASE-TRANSFERASE INHIBITOR complex

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