7KYK
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate)
Summary for 7KYK
Entry DOI | 10.2210/pdb7kyk/pdb |
Descriptor | Dihydroorotate dehydrogenase (quinone), mitochondrial, ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate, FLAVIN MONONUCLEOTIDE, ... (5 entities in total) |
Functional Keywords | alpha-beta barrel, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor |
Biological source | Plasmodium falciparum (isolate 3D7) |
Total number of polymer chains | 4 |
Total formula weight | 185402.65 |
Authors | Deng, X.,Phillips, M.,Tomchick, D. (deposition date: 2020-12-08, release date: 2021-05-19, Last modification date: 2023-10-18) |
Primary citation | Palmer, M.J.,Deng, X.,Watts, S.,Krilov, G.,Gerasyuto, A.,Kokkonda, S.,El Mazouni, F.,White, J.,White, K.L.,Striepen, J.,Bath, J.,Schindler, K.A.,Yeo, T.,Shackleford, D.M.,Mok, S.,Deni, I.,Lawong, A.,Huang, A.,Chen, G.,Wang, W.,Jayaseelan, J.,Katneni, K.,Patil, R.,Saunders, J.,Shahi, S.P.,Chittimalla, R.,Angulo-Barturen, I.,Jimenez-Diaz, M.B.,Wittlin, S.,Tumwebaze, P.K.,Rosenthal, P.J.,Cooper, R.A.,Aguiar, A.C.C.,Guido, R.V.C.,Pereira, D.B.,Mittal, N.,Winzeler, E.A.,Tomchick, D.R.,Laleu, B.,Burrows, J.N.,Rathod, P.K.,Fidock, D.A.,Charman, S.A.,Phillips, M.A. Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J.Med.Chem., 64:6085-6136, 2021 Cited by PubMed: 33876936DOI: 10.1021/acs.jmedchem.1c00173 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.15 Å) |
Structure validation
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