3MYG
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![BU of 3myg by Molmil](/molmil-images/mine/3myg) | Aurora A Kinase complexed with SCH 1473759 | Descriptor: | 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol, Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL | Authors: | Hruza, A, Prosis, W, Ramanathan, L. | Deposit date: | 2010-05-10 | Release date: | 2010-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core. ACS Med Chem Lett, 1, 2010
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3D87
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![BU of 3d87 by Molmil](/molmil-images/mine/3d87) | Crystal structure of Interleukin-23 | Descriptor: | Interleukin-12 subunit p40, Interleukin-23 subunit p19, PHOSPHATE ION, ... | Authors: | Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V. | Deposit date: | 2008-05-22 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol., 382, 2008
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3D85
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![BU of 3d85 by Molmil](/molmil-images/mine/3d85) | Crystal structure of IL-23 in complex with neutralizing FAB | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FAB of antibody 7G10, heavy chain, ... | Authors: | Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V. | Deposit date: | 2008-05-22 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol., 382, 2008
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2OC1
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![BU of 2oc1 by Molmil](/molmil-images/mine/2oc1) | Structure of the HCV NS3/4A Protease Inhibitor CVS4819 | Descriptor: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OBQ
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![BU of 2obq by Molmil](/molmil-images/mine/2obq) | Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | Descriptor: | Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC0
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![BU of 2oc0 by Molmil](/molmil-images/mine/2oc0) | Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC7
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![BU of 2oc7 by Molmil](/molmil-images/mine/2oc7) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC8
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![BU of 2oc8 by Molmil](/molmil-images/mine/2oc8) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OBO
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![BU of 2obo by Molmil](/molmil-images/mine/2obo) | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2R3H
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![BU of 2r3h by Molmil](/molmil-images/mine/2r3h) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3L
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![BU of 2r3l by Molmil](/molmil-images/mine/2r3l) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3O
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![BU of 2r3o by Molmil](/molmil-images/mine/2r3o) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3I
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![BU of 2r3i by Molmil](/molmil-images/mine/2r3i) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3M
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![BU of 2r3m by Molmil](/molmil-images/mine/2r3m) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | Cell division protein kinase 2, N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3F
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![BU of 2r3f by Molmil](/molmil-images/mine/2r3f) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3Q
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![BU of 2r3q by Molmil](/molmil-images/mine/2r3q) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3R
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![BU of 2r3r by Molmil](/molmil-images/mine/2r3r) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2021-07-28 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3J
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![BU of 2r3j by Molmil](/molmil-images/mine/2r3j) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2O8M
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![BU of 2o8m by Molmil](/molmil-images/mine/2o8m) | Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease | Descriptor: | Protease, SODIUM ION, ZINC ION | Authors: | Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. | Deposit date: | 2006-12-12 | Release date: | 2007-10-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization J.Med.Chem., 50, 2007
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2R3P
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![BU of 2r3p by Molmil](/molmil-images/mine/2r3p) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3K
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![BU of 2r3k by Molmil](/molmil-images/mine/2r3k) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3N
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![BU of 2r3n by Molmil](/molmil-images/mine/2r3n) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3G
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![BU of 2r3g by Molmil](/molmil-images/mine/2r3g) | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | Descriptor: | 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine, Cell division protein kinase 2 | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | Deposit date: | 2007-08-29 | Release date: | 2008-01-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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