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TitleHydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies.
Journal, issue, pagesEur J Med Chem, Vol. 163, Page 266-280, Year 2018
Publish dateNov 9, 2018 (structure data deposition date)
AuthorsPippione, A.C. / Sainas, S. / Goyal, P. / Fritzson, I. / Cassiano, G.C. / Giraudo, A. / Giorgis, M. / Tavella, T.A. / Bagnati, R. / Rolando, B. ...Pippione, A.C. / Sainas, S. / Goyal, P. / Fritzson, I. / Cassiano, G.C. / Giraudo, A. / Giorgis, M. / Tavella, T.A. / Bagnati, R. / Rolando, B. / Caing-Carlsson, R. / Costa, F.T.M. / Andrade, C.H. / Al-Karadaghi, S. / Boschi, D. / Friemann, R. / Lolli, M.L.
External linksEur J Med Chem / PubMed:30529545
MethodsX-ray diffraction
Resolution1.98 Å
Structure data

PDB-6i4b:
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with 3-Hydroxy-1-methyl-5-((3-(trifluoromethyl)phenoxy)methyl)-1H-pyrazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-6i55:
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-E2N:
1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-DZB:
N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsOXIDOREDUCTASE / dhodh / plasmodium falciparum dhodh / plasmodium falciparum / inhibitor complex

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