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Structure paper

TitleIdentification of isoquinolinone DHODH inhibitor isosteres.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 113, Page 129965-129965, Year 2024
Publish dateSep 3, 2024 (structure data deposition date)
AuthorsDeRatt, L.G. / Zhang, Z. / Pietsch, E.C. / Cisar, J. / Wang, A. / Wang, C.Y. / Tanner, A. / Shaffer, P. / Jacoby, E. / Kazmi, F. ...DeRatt, L.G. / Zhang, Z. / Pietsch, E.C. / Cisar, J. / Wang, A. / Wang, C.Y. / Tanner, A. / Shaffer, P. / Jacoby, E. / Kazmi, F. / Shukla, N. / Philippar, U. / Attar, R.M. / Edwards, J.P. / Kuduk, S.D.
External linksBioorg. Med. Chem. Lett. / PubMed:39284456
MethodsX-ray diffraction
Resolution1.38 - 1.49 Å
Structure data

PDB-9dhg:
DHODH in complex with Compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.386 Å

PDB-9dhh:
DHODH in complex with Compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-9dhi:
DHODH in complex with Compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-9dhj:
DHODH in complex with Compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

PDB-1a4p:
P11 (S100A10), LIGAND OF ANNEXIN II

ChemComp-SO4:
SULFATE ION

ChemComp-ACT:
ACETATE ION

ChemComp-CL:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-HOH:
WATER

PDB-1a4o:
14-3-3 PROTEIN ZETA ISOFORM

ChemComp-LDA:
LAURYL DIMETHYLAMINE-N-OXIDE / LDAO, detergent*YM

PDB-1a4n:
Unknown entry

PDB-1a4m:
ADA STRUCTURE COMPLEXED WITH PURINE RIBOSIDE AT PH 7.0

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

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