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Structure paper

TitleN -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 11241-11256, Year 2022
Publish dateJun 27, 2022 (structure data deposition date)
AuthorsCisar, J.S. / Pietsch, C. / DeRatt, L.G. / Jacoby, E. / Kazmi, F. / Keohane, C. / Legenski, K. / Matico, R. / Shaffer, P. / Simonnet, Y. ...Cisar, J.S. / Pietsch, C. / DeRatt, L.G. / Jacoby, E. / Kazmi, F. / Keohane, C. / Legenski, K. / Matico, R. / Shaffer, P. / Simonnet, Y. / Tanner, A. / Wang, C.Y. / Wang, W. / Attar, R. / Edwards, J.P. / Kuduk, S.D.
External linksJ. Med. Chem. / PubMed:35925768
MethodsX-ray diffraction
Resolution1.78 - 2.02 Å
Structure data

PDB-8dhf:
DHODH IN COMPLEX WITH LIGAND 11
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-8dhg:
DHODH IN COMPLEX WITH LIGAND 19
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-8dhh:
DHODH IN COMPLEX WITH LIGAND 29
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-T6L:
(6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-T78:
(6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide

ChemComp-TMK:
(6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/INHIBITOR / DIHYDROOROTATE DEHYDROGENASE / DHODH / OXIDOREDUCTASE / INHIBITOR / OXIDOREDUCTASE-INHIBITOR complex

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