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Structure paper

TitleDesign, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds.
Journal, issue, pagesEur J Med Chem, Vol. 129, Page 287-302, Year 2017
Publish dateJan 14, 2017 (structure data deposition date)
AuthorsSainas, S. / Pippione, A.C. / Giorgis, M. / Lupino, E. / Goyal, P. / Ramondetti, C. / Buccinna, B. / Piccinini, M. / Braga, R.C. / Andrade, C.H. ...Sainas, S. / Pippione, A.C. / Giorgis, M. / Lupino, E. / Goyal, P. / Ramondetti, C. / Buccinna, B. / Piccinini, M. / Braga, R.C. / Andrade, C.H. / Andersson, M. / Moritzer, A.C. / Friemann, R. / Mensa, S. / Al-Kadaraghi, S. / Boschi, D. / Lolli, M.L.
External linksEur J Med Chem / PubMed:28235702
MethodsX-ray diffraction
Resolution1.75 - 1.95 Å
Structure data

PDB-5mut:
Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5mvc:
Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-5mvd:
Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-HYT:
2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide

ChemComp-ACT:
ACETATE ION

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-Y9B:
4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide

ChemComp-U91:
1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / dhodh / human dhodh

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