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Structure paper

TitleBifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7633-7652, Year 2020
Publish dateMar 8, 2019 (structure data deposition date)
AuthorsZuo, Z. / Liu, X. / Qian, X. / Zeng, T. / Sang, N. / Liu, H. / Zhou, Y. / Tao, L. / Zhou, X. / Su, N. ...Zuo, Z. / Liu, X. / Qian, X. / Zeng, T. / Sang, N. / Liu, H. / Zhou, Y. / Tao, L. / Zhou, X. / Su, N. / Yu, Y. / Chen, Q. / Luo, Y. / Zhao, Y.
External linksJ. Med. Chem. / PubMed:32496056
MethodsX-ray diffraction
Resolution1.781 - 1.802 Å
Structure data

PDB-6jmd:
Crystal structure of human DHODH in complex with inhibitor 1223
Method: X-RAY DIFFRACTION / Resolution: 1.781 Å

PDB-6jme:
Crystal structure of human DHODH in complex with inhibitor 0946
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6lp6:
Crystal structure of human DHODH in complex with inhibitor 1214
Method: X-RAY DIFFRACTION / Resolution: 1.795 Å

PDB-6lp7:
Crystal structure of human DHODH in complex with inhibitor 0944
Method: X-RAY DIFFRACTION / Resolution: 1.802 Å

PDB-6lp8:
Crystal structure of human DHODH in complex with inhibitor 1243
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-SO4:
SULFATE ION

ChemComp-ACT:
ACETATE ION

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

ChemComp-BVO:
3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

ChemComp-HOH:
WATER

ChemComp-BVU:
3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione

ChemComp-NA:
Unknown entry

ChemComp-B6U:
3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

ChemComp-B6R:
3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione

ChemComp-B6O:
3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / DHODH / Inhibitor / Complex / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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