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Structure paper

TitleStructure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 2683-2693, Year 2009
Publish dateOct 28, 2008 (structure data deposition date)
AuthorsDavies, M. / Heikkila, T. / McConkey, G.A. / Fishwick, C.W.G. / Parsons, M.R. / Johnson, A.P.
External linksJ. Med. Chem. / PubMed:19351152
MethodsX-ray diffraction
Resolution1.8 - 2 Å
Structure data

PDB-3f1q:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 1
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3fj6:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 2
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3fjl:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 3
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3g0u:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 4
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3g0x:
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 5
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-BCE:
(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide

ChemComp-ACY:
ACETIC ACID

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-CIH:
(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

ChemComp-CJH:
(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide

ChemComp-MDY:
(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide

ChemComp-MD7:
(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Dihydroorotate dehydrogenase / leflunomide / FAD / Flavoprotein / Membrane / Mitochondrion / Mitochondrion inner membrane / Pyrimidine biosynthesis / Transit peptide / Alpha-Beta Barrel TIM Barrel / Polymorphism / Alpha-Beta Barrel / TIM Barrel / beta-alpha-barrel / TIM-barrel / BETA BARREL

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