1R61
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![BU of 1r61 by Molmil](/molmil-images/mine/1r61) | The structure of predicted metal-dependent hydrolase from Bacillus stearothermophilus | Descriptor: | SULFATE ION, ZINC ION, metal-dependent hydrolase | Authors: | Maderova, J, Borek, D, Tomchick, D, Joachimiak, A, Collart, F, Otwinowski, Z, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2003-10-14 | Release date: | 2004-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structure of potential metal-dependent hydrolase with cyclase activity To be Published
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2GTD
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![BU of 2gtd by Molmil](/molmil-images/mine/2gtd) | Crystal Structure of a Type III Pantothenate Kinase: Insight into the Catalysis of an Essential Coenzyme A Biosynthetic Enzyme Universally Distributed in Bacteria | Descriptor: | Type III Pantothenate Kinase | Authors: | Yang, K, Eyobo, Y, Brand, A.L, Martynowski, D, Tomchick, D. | Deposit date: | 2006-04-27 | Release date: | 2006-08-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of a Type III Pantothenate Kinase: Insight into the Mechanism of an Essential Coenzyme A Biosynthetic Enzyme Universally Distributed in Bacteria. J.Bacteriol., 188, 2006
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5FI8
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![BU of 5fi8 by Molmil](/molmil-images/mine/5fi8) | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | Descriptor: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Kokkonda, S, Tomchick, D, Phillips, M. | Deposit date: | 2015-12-22 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity. J.Med.Chem., 59, 2016
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7UT5
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![BU of 7ut5 by Molmil](/molmil-images/mine/7ut5) | Acinetobacter baumannii dihydroorotate dehydrogenase bound with inhibitor DSM186 | Descriptor: | (4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine, Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2022-04-26 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Repurposed dihydroorotate dehydrogenase inhibitors with efficacy against drug-resistant Acinetobacter baumannii. Proc.Natl.Acad.Sci.USA, 119, 2022
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5BOO
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![BU of 5boo by Molmil](/molmil-images/mine/5boo) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Phillips, M, Deng, X, Tomchick, D. | Deposit date: | 2015-05-27 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci Transl Med, 7, 2015
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4RX0
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![BU of 4rx0 by Molmil](/molmil-images/mine/4rx0) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2014-12-08 | Release date: | 2015-07-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci Transl Med, 7, 2015
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2BEV
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![BU of 2bev by Molmil](/molmil-images/mine/2bev) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-11-30 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BEU
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![BU of 2beu by Molmil](/molmil-images/mine/2beu) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-11-30 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BEW
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![BU of 2bew by Molmil](/molmil-images/mine/2bew) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-11-30 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BFC
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![BU of 2bfc by Molmil](/molmil-images/mine/2bfc) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-12-06 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BFE
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![BU of 2bfe by Molmil](/molmil-images/mine/2bfe) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-12-06 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BFD
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![BU of 2bfd by Molmil](/molmil-images/mine/2bfd) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-12-06 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BFF
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![BU of 2bff by Molmil](/molmil-images/mine/2bff) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-12-06 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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1WCI
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![BU of 1wci by Molmil](/molmil-images/mine/1wci) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-11-16 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2BFB
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![BU of 2bfb by Molmil](/molmil-images/mine/2bfb) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-12-06 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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2N1T
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![BU of 2n1t by Molmil](/molmil-images/mine/2n1t) | Dynamic binding mode of a synaptotagmin-1-SNARE complex in solution | Descriptor: | Synaptosomal-associated protein 25, Synaptotagmin-1, Syntaxin-1A, ... | Authors: | Brewer, K, Bacaj, T, Cavalli, A, Camilloni, C, Swarbrick, J, Liu, J, Zhou, A, Zhou, P, Barlow, N, Xu, J, Seven, A, Prinslow, E, Voleti, R, Haussinger, D, Bonvin, A, Tomchick, D, Vendruscolo, M, Graham, B, Sudhof, T, Rizo, J. | Deposit date: | 2015-04-21 | Release date: | 2015-06-03 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Dynamic binding mode of a Synaptotagmin-1-SNARE complex in solution. Nat.Struct.Mol.Biol., 22, 2015
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1V16
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![BU of 1v16 by Molmil](/molmil-images/mine/1v16) | CROSSTALK BETWEEN COFACTOR BINDING AND THE PHOSPHORYLATION LOOP CONFORMATION IN THE BCKD MACHINE | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, BENZAMIDINE, ... | Authors: | Li, J, Wynn, R.M, Machius, M, Chuang, J.L, Karthikeyan, S, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2004-04-07 | Release date: | 2004-06-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Cross-Talk between Thiamin Diphosphate Binding and Phosphorylation Loop Conformation in Human Branched-Chain {Alpha}-Keto Acid Decarboxylase/Dehydrogenase J.Biol.Chem., 279, 2004
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1V1M
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![BU of 1v1m by Molmil](/molmil-images/mine/1v1m) | CROSSTALK BETWEEN COFACTOR BINDING AND THE PHOSPHORYLATION LOOP CONFORMATION IN THE BCKD MACHINE | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, BENZAMIDINE, ... | Authors: | Li, J, Wynn, R.M, Machius, M, Chuang, J.L, Karthikeyan, S, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2004-04-20 | Release date: | 2004-06-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cross-Talk between Thiamin Diphosphate Binding and Phosphorylation Loop Conformation in Human Branched-Chain Alpha-Keto Acid Decarboxylase/Dehydrogenase. J.Biol.Chem., 279, 2004
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1V1R
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![BU of 1v1r by Molmil](/molmil-images/mine/1v1r) | CROSSTALK BETWEEN COFACTOR BINDING AND THE PHOSPHORYLATION LOOP CONFORMATION IN THE BCKD MACHINE | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, CHLORIDE ION, ... | Authors: | Li, J, Wynn, R.M, Machius, M, Chuang, J.L, Karthikeyan, S, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2004-04-22 | Release date: | 2004-06-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cross-Talk between Thiamin Diphosphate Binding and Phosphorylation Loop Conformation in Human Branched-Chain {Alpha}-Keto Acid Decarboxylase/Dehydrogenase J.Biol.Chem., 279, 2004
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1V11
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![BU of 1v11 by Molmil](/molmil-images/mine/1v11) | CROSSTALK BETWEEN COFACTOR BINDING AND THE PHOSPHORYLATION LOOP CONFORMATION IN THE BCKD MACHINE | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, BENZAMIDINE, ... | Authors: | Li, J, Wynn, R.M, Machius, M, Chuang, J.L, Karthikeyan, S, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2004-04-05 | Release date: | 2004-06-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Cross-Talk between Thiamin Diphosphate Binding and Phosphorylation Loop Conformation in Human Branched-Chain {Alpha}-Keto Acid Decarboxylase/Dehydrogenase J.Biol.Chem., 279, 2004
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1KIL
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![BU of 1kil by Molmil](/molmil-images/mine/1kil) | Three-dimensional structure of the complexin/SNARE complex | Descriptor: | Complexin I SNARE-complex binding region, MAGNESIUM ION, SNAP-25 C-terminal SNARE motif, ... | Authors: | Chen, X, Tomchick, D, Kovrigin, E, Arac, D, Machius, M, Sudhof, T.C, Rizo, J. | Deposit date: | 2001-12-03 | Release date: | 2002-03-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Three-dimensional structure of the complexin/SNARE complex. Neuron, 33, 2002
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7KH2
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![BU of 7kh2 by Molmil](/molmil-images/mine/7kh2) | Structure of N-citrylornithine decarboxylase bound with PLP | Descriptor: | GLYCEROL, N-citrylornithine decarboxylase, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Deng, X, Tomchick, D, Phillips, M, Michael, A. | Deposit date: | 2020-10-19 | Release date: | 2020-12-16 | Last modified: | 2021-07-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Alternative pathways utilize or circumvent putrescine for biosynthesis of putrescine-containing rhizoferrin. J.Biol.Chem., 296, 2020
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6VTN
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![BU of 6vtn by Molmil](/molmil-images/mine/6vtn) | |
7L0K
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![BU of 7l0k by Molmil](/molmil-images/mine/7l0k) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-carboxamide) | Descriptor: | 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2020-12-11 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J.Med.Chem., 64, 2021
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7KZY
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![BU of 7kzy by Molmil](/molmil-images/mine/7kzy) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM778 (3-methyl-N-(1-(5-methyl-1H-pyrazol-3-yl)ethyl)-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2020-12-10 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J.Med.Chem., 64, 2021
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