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TitleTargeting dihydroorotate dehydrogenase (hDHODH) beyond the barrier: discovery of MEDS700 as blood-brain barrier permeable hDHODH inhibitor.
Journal, issue, pagesEur. J. Med. Chem., Vol. 314, Page 118896-118896, Year 2026
Publish dateApr 11, 2024 (structure data deposition date)
AuthorsSainas, S. / Vigato, C. / Circosta, P. / Zonfrillo, M. / Servidei, T. / Alberti, M. / Rescigno, M. / Miggiano, R. / Gaidano, V. / Vitale, N. ...Sainas, S. / Vigato, C. / Circosta, P. / Zonfrillo, M. / Servidei, T. / Alberti, M. / Rescigno, M. / Miggiano, R. / Gaidano, V. / Vitale, N. / Passoni, A. / Lanno, A. / Buccinna, B. / Piccinini, M. / Lorenzati, M. / Gentile, S. / Sferrazza, G. / Sgambato, A. / Saglio, G. / Giorgis, M. / Boschi, D. / Lolli, M.L.
External linksEur. J. Med. Chem. / PubMed:42119261
MethodsX-ray diffraction
Resolution2.6 Å
Structure data

PDB-9ez9:
Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor N-(3'-(2,2-difluoropropoxy)-2,3,5,6-tetrafluoro-[1,1'-biphenyl]-4-yl)-2-hydroxypyrazolo[1,5-a]pyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-ORO:
OROTIC ACID

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

PDB-1h8i:
X-ray crystal structure of human alpha-thrombin with a tripeptide phosphonate inhibitor.

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Acute myelogenous leukemia Dihydroorotate dehydrogenase Inhibitors Drug Discovery

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