7KYV

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM634 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1H-pyrrole-2-carboxamide)

Summary for 7KYV

• Entry DOI: 10.2210/pdb7kyv/pdb
• Related: 7KYK
• Descriptor: Dihydroorotate dehydrogenase (quinone), mitochondrial, 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide, FLAVIN MONONUCLEOTIDE, ... (6 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: 1
• Total formula weight: 44534.74

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; PubMed: 33876936; DOI: 10.1021/acs.jmedchem.1c00173

Experimental method

X-RAY DIFFRACTION (2.4 Å)