3E64
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![BU of 3e64 by Molmil](/molmil-images/mine/3e64) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3E63
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![BU of 3e63 by Molmil](/molmil-images/mine/3e63) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 5-phenyl-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3E62
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![BU of 3e62 by Molmil](/molmil-images/mine/3e62) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 5-bromo-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.922 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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1L1P
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![BU of 1l1p by Molmil](/molmil-images/mine/1l1p) | Solution Structure of the PPIase Domain from E. coli Trigger Factor | Descriptor: | trigger factor | Authors: | Kozlov, G, Trempe, J.-F, Perreault, A, Wong, M, Denisov, A, Ghandi, S, Gehring, K, Ekiel, I, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2002-02-19 | Release date: | 2003-06-24 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Closed Form of a Peptidyl-Prolyl Isomerase Reveals the Mechanism of Protein Folding To be Published
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3UW4
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![BU of 3uw4 by Molmil](/molmil-images/mine/3uw4) | Crystal structure of cIAP1 BIR3 bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | Authors: | Maurer, B, Hymowitz, S. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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3UW5
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![BU of 3uw5 by Molmil](/molmil-images/mine/3uw5) | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | Authors: | Maurer, B, Hymowitz, S.G. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2017-08-02 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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6XM2
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![BU of 6xm2 by Molmil](/molmil-images/mine/6xm2) | The structure of the 4A11.v7 antibody in complex with human TGFb2 | Descriptor: | 4A11.v7 heavy chain Fab (VH-CH1) IgG1 humanized, 4A11.v7 kappa light chain Fab (VL-CL) humanized, Transforming growth factor beta-2 | Authors: | Lupardus, P.J, Yin, J.P. | Deposit date: | 2020-06-29 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | TGF beta 2 and TGF beta 3 isoforms drive fibrotic disease pathogenesis. Sci Transl Med, 13, 2021
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1VJQ
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![BU of 1vjq by Molmil](/molmil-images/mine/1vjq) | |
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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6PV9
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![BU of 6pv9 by Molmil](/molmil-images/mine/6pv9) | |
2BHJ
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![BU of 2bhj by Molmil](/molmil-images/mine/2bhj) | murine iNO synthase with coumarin inhibitor | Descriptor: | 7,8-DIHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mathieu, M, Guilloteau, J.P. | Deposit date: | 2005-01-12 | Release date: | 2005-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design, Synthesis and Characterization of a Novel Class of Coumarin-Based Inhibitors of Inducible Nitric Oxide Synthase Bioorg.Med.Chem., 13, 2005
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6O1F
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![BU of 6o1f by Molmil](/molmil-images/mine/6o1f) | |
4L02
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![BU of 4l02 by Molmil](/molmil-images/mine/4l02) | Crystal Structure of SphK1 with inhibitor | Descriptor: | (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol, Sphingosine kinase 1 | Authors: | Min, X, Walker, N, Wang, Z. | Deposit date: | 2013-05-30 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure guided design of a series of sphingosine kinase (SphK) inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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5V3B
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![BU of 5v3b by Molmil](/molmil-images/mine/5v3b) | |
5V3P
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![BU of 5v3p by Molmil](/molmil-images/mine/5v3p) | |
6JSJ
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![BU of 6jsj by Molmil](/molmil-images/mine/6jsj) | |
4Q6G
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![BU of 4q6g by Molmil](/molmil-images/mine/4q6g) | Crystal Structure of the C-terminal domain of AcKRS-1 bound with N-acetyl-lysine and ADPNP | Descriptor: | 1,2-ETHANEDIOL, N(6)-ACETYLLYSINE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Eiler, D.R, Kavran, J, Steitz, T.A. | Deposit date: | 2014-04-22 | Release date: | 2014-11-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Polyspecific pyrrolysyl-tRNA synthetases from directed evolution. Proc.Natl.Acad.Sci.USA, 111, 2014
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4TQF
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![BU of 4tqf by Molmil](/molmil-images/mine/4tqf) | Crystal Structure of the C-terminal domain of IFRS bound with 2-(5-bromothienyl)-L-Ala and ATP | Descriptor: | 1,2-ETHANEDIOL, 3-(5-bromothiophen-2-yl)-L-alanine, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Nakamura, A, O'Donoghue, P, Soll, D. | Deposit date: | 2014-06-11 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7143 Å) | Cite: | Polyspecific pyrrolysyl-tRNA synthetases from directed evolution. Proc.Natl.Acad.Sci.USA, 111, 2014
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4TQD
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![BU of 4tqd by Molmil](/molmil-images/mine/4tqd) | Crystal Structure of the C-terminal domain of IFRS bound with 3-iodo-L-Phe and ATP | Descriptor: | 1,2-ETHANEDIOL, 3-iodo-L-phenylalanine, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Nakamura, A, O'Donoghue, P, Soll, D. | Deposit date: | 2014-06-11 | Release date: | 2014-11-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1429 Å) | Cite: | Polyspecific pyrrolysyl-tRNA synthetases from directed evolution. Proc.Natl.Acad.Sci.USA, 111, 2014
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4EO6
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4EO8
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![BU of 4eo8 by Molmil](/molmil-images/mine/4eo8) | HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres | Descriptor: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid, RNA-directed RNA polymerase | Authors: | Appleby, T.C, Canales, E, Watkins, W.J. | Deposit date: | 2012-04-13 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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5HID
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![BU of 5hid by Molmil](/molmil-images/mine/5hid) | BRAF Kinase domain b3aC loop deletion mutant in complex with AZ628 | Descriptor: | 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase B-raf | Authors: | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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4Z5R
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![BU of 4z5r by Molmil](/molmil-images/mine/4z5r) | Rontalizumab Fab bound to Interferon-a2 | Descriptor: | Interferon alpha-2, SULFATE ION, anti-IFN-a antibody rontalizumab heavy chain modules VH and CH1 (Fab), ... | Authors: | Eigenbrot, C, Maurer, B, Bosanac, I. | Deposit date: | 2015-04-02 | Release date: | 2015-07-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab. Protein Sci., 24, 2015
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5CEH
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![BU of 5ceh by Molmil](/molmil-images/mine/5ceh) | Structure of histone lysine demethylase KDM5A in complex with selective inhibitor | Descriptor: | 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Lysine-specific demethylase 5A, NICKEL (II) ION, ... | Authors: | Kiefer, J.R, Vinogradova, M. | Deposit date: | 2015-07-06 | Release date: | 2016-05-18 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | An inhibitor of KDM5 demethylases reduces survival of drug-tolerant cancer cells. Nat.Chem.Biol., 12, 2016
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4ZVV
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![BU of 4zvv by Molmil](/molmil-images/mine/4zvv) | Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | Descriptor: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Li, Y, Chen, Z, Eigenbrot, C. | Deposit date: | 2015-05-18 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition. Nat.Chem.Biol., 12, 2016
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