7MLK
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![BU of 7mlk by Molmil](/molmil-images/mine/7mlk) | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | Descriptor: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | Deposit date: | 2021-04-28 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity To Be Published
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8H53
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![BU of 8h53 by Molmil](/molmil-images/mine/8h53) | Human asparaginyl-tRNA synthetase in complex with asparagine-AMP | Descriptor: | 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE, Asparagine--tRNA ligase, cytoplasmic, ... | Authors: | Park, J.S, Han, B.W. | Deposit date: | 2022-10-12 | Release date: | 2023-10-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase. Nat Commun, 15, 2024
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8DSR
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![BU of 8dsr by Molmil](/molmil-images/mine/8dsr) | Structure of Plasmepsin X (PM10, PMX) from Plasmodium falciparum 3D7 in complex with UCB7362 | Descriptor: | (2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one, Plasmepsin X | Authors: | Abendroth, J, Lorimer, D.D. | Deposit date: | 2022-07-22 | Release date: | 2022-10-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery and Characterization of Potent, Efficacious, Orally Available Antimalarial Plasmepsin X Inhibitors and Preclinical Safety Assessment of UCB7362 . J.Med.Chem., 65, 2022
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8TC9
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![BU of 8tc9 by Molmil](/molmil-images/mine/8tc9) | Human asparaginyl-tRNA synthetase bound to OSM-S-106 | Descriptor: | Asparagine--tRNA ligase, cytoplasmic, GLYCEROL, ... | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | Deposit date: | 2023-06-30 | Release date: | 2024-02-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase. Nat Commun, 15, 2024
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8TC8
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![BU of 8tc8 by Molmil](/molmil-images/mine/8tc8) | Human asparaginyl-tRNA synthetase bound to adenosine 5'-sulfamate | Descriptor: | 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE, Asparagine--tRNA ligase, cytoplasmic, ... | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | Deposit date: | 2023-06-30 | Release date: | 2024-02-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase. Nat Commun, 15, 2024
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8TC7
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![BU of 8tc7 by Molmil](/molmil-images/mine/8tc7) | Human asparaginyl-tRNA synthetase, apo form | Descriptor: | Asparagine--tRNA ligase, cytoplasmic, CHLORIDE ION, ... | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | Deposit date: | 2023-06-30 | Release date: | 2024-02-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase. Nat Commun, 15, 2024
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7LXT
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![BU of 7lxt by Molmil](/molmil-images/mine/7lxt) | Structure of Plasmodium falciparum 20S proteasome with bound bortezomib | Descriptor: | 20S proteasome alpha-1 subunit, 20S proteasome alpha-2 subunit, 20S proteasome alpha-3 subunit, ... | Authors: | Morton, C.J, Metcalfe, R.D, Liu, B, Xie, S.C, Hanssen, E, Leis, A.P, Tilley, L, Griffin, M.D.W. | Deposit date: | 2021-03-05 | Release date: | 2021-09-22 | Last modified: | 2022-04-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome. Proc.Natl.Acad.Sci.USA, 118, 2021
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7LXU
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![BU of 7lxu by Molmil](/molmil-images/mine/7lxu) | Structure of Plasmodium falciparum 20S proteasome with bound MPI-5 | Descriptor: | 20S proteasome alpha-1 subunit, 20S proteasome alpha-2 subunit, 20S proteasome alpha-3 subunit, ... | Authors: | Metcalfe, R.D, Morton, C.J, Xie, S.C, Liu, B, Hanssen, E, Leis, A.P, Tilley, L, Griffin, M.D.W. | Deposit date: | 2021-03-05 | Release date: | 2021-09-22 | Last modified: | 2022-04-13 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome. Proc.Natl.Acad.Sci.USA, 118, 2021
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7LXV
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![BU of 7lxv by Molmil](/molmil-images/mine/7lxv) | Structure of human 20S proteasome with bound MPI-5 | Descriptor: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ... | Authors: | Metcalfe, R.D, Morton, C.J, Liu, B, Xie, S.C, Hanssen, E, Leis, A.P, Tilley, L, Griffin, M.D.W. | Deposit date: | 2021-03-05 | Release date: | 2021-09-22 | Last modified: | 2022-04-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome. Proc.Natl.Acad.Sci.USA, 118, 2021
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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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7KYK
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![BU of 7kyk by Molmil](/molmil-images/mine/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) | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2020-12-08 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 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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7KZ4
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![BU of 7kz4 by Molmil](/molmil-images/mine/7kz4) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM705 (N-(1-(1H-1,2,4-triazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | Descriptor: | 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-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: | 2020-12-09 | 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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7KYV
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![BU of 7kyv by Molmil](/molmil-images/mine/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) | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2020-12-08 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 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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7KYY
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![BU of 7kyy by Molmil](/molmil-images/mine/7kyy) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM697 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(6-(trifluoromethyl)-1H-indol-3-yl)-1H-pyrrole-2-carboxamide) | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2020-12-09 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 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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7L01
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![BU of 7l01 by Molmil](/molmil-images/mine/7l01) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | 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 (1.6 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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5TQ8
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![BU of 5tq8 by Molmil](/molmil-images/mine/5tq8) | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | Descriptor: | Tyrosine-protein kinase JAK2, {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone | Authors: | Chrencik, J, Jones, P. | Deposit date: | 2016-10-23 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin. J. Med. Chem., 60, 2017
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5TQ5
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![BU of 5tq5 by Molmil](/molmil-images/mine/5tq5) | |
5TQ3
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![BU of 5tq3 by Molmil](/molmil-images/mine/5tq3) | |
5TQ4
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![BU of 5tq4 by Molmil](/molmil-images/mine/5tq4) | |
5TQ6
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![BU of 5tq6 by Molmil](/molmil-images/mine/5tq6) | |
5TQ7
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![BU of 5tq7 by Molmil](/molmil-images/mine/5tq7) | |