4NP4
 
 | | Clostridium difficile toxin B CROP domain in complex with FAB domains of neutralizing antibody bezlotoxumab | | Descriptor: | Toxin B, bezlotoxumab heavy chain, bezlotoxumab light chain | | Authors: | Orth, P, Xiao, L, Hernandez, L.D, Reichert, P, Sheth, P, Beaumont, M, Murgolo, N, Ermakov, G, DiNunzio, E, Racine, F, Karczewski, J, Secore, S, Ingram, R.N, Mayhood, T, Strickland, C, Therien, A.G. | | Deposit date: | 2013-11-20 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Mechanism of Action and Epitopes of Clostridium difficile Toxin B-neutralizing Antibody Bezlotoxumab Revealed by X-ray Crystallography.
J.Biol.Chem., 289, 2014
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2A4G
 | | Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound | | Descriptor: | ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ... | | Authors: | Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K. | | Deposit date: | 2005-06-28 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
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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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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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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: | 2022-12-21 | | 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
 | | 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
 | | 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
 | | 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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6X5J
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (2.513 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6X5L
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6X5P
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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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
 | | 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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