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TitleDiscovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 15, Page 381-387, Year 2024
Publish dateJan 2, 2024 (structure data deposition date)
AuthorsDeRatt, L.G. / Pietsch, E.C. / Cisar, J.S. / Jacoby, E. / Kazmi, F. / Matico, R. / Shaffer, P. / Tanner, A. / Wang, W. / Attar, R. ...DeRatt, L.G. / Pietsch, E.C. / Cisar, J.S. / Jacoby, E. / Kazmi, F. / Matico, R. / Shaffer, P. / Tanner, A. / Wang, W. / Attar, R. / Edwards, J.P. / Kuduk, S.D.
External linksAcs Med. Chem. Lett. / PubMed:38505861
MethodsX-ray diffraction
Resolution1.93 - 2.26 Å
Structure data

PDB-8vhl:
Structure of DHODH in Complex with Ligand 17
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-8vhm:
Structure of DHODH in Complex with Fragment 2
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

PDB-1aa2:
CALPONIN HOMOLOGY (CH) DOMAIN FROM HUMAN BETA-SPECTRIN

ChemComp-ACT:
ACETATE ION

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

PDB-1aa1:
ACTIVATED SPINACH RUBISCO IN COMPLEX WITH THE PRODUCT 3-PHOSPHOGLYCERATE

ChemComp-CL:
Unknown entry

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

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