1A1R
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![BU of 1a1r by Molmil](/molmil-images/mine/1a1r) | HCV NS3 PROTEASE DOMAIN:NS4A PEPTIDE COMPLEX | Descriptor: | NS3 PROTEIN, NS4A PROTEIN, ZINC ION | Authors: | Kim, J.L, Morgenstern, K.A, Lin, C, Fox, T, Dwyer, M.D, Landro, J.A, Chambers, S.P, Markland, W, Lepre, C.A, O'Malley, E.T, Harbeson, S.L, Rice, C.M, Murcko, M.A, Caron, P.R, Thomson, J.A. | Deposit date: | 1997-12-15 | Release date: | 1998-06-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide. Cell(Cambridge,Mass.), 87, 1996
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1A1V
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![BU of 1a1v by Molmil](/molmil-images/mine/1a1v) | HEPATITIS C VIRUS NS3 HELICASE DOMAIN COMPLEXED WITH SINGLE STRANDED SDNA | Descriptor: | DNA (5'-D(*UP*UP*UP*UP*UP*UP*UP*U)-3'), PROTEIN (NS3 PROTEIN), SULFATE ION | Authors: | Kim, J.L, Morgenstern, K.A, Griffith, J.P, Dwyer, M.D, Thomson, J.A, Murcko, M.A, Lin, C, Caron, P.R. | Deposit date: | 1997-12-17 | Release date: | 1999-01-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Hepatitis C virus NS3 RNA helicase domain with a bound oligonucleotide: the crystal structure provides insights into the mode of unwinding. Structure, 6, 1998
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1JR1
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![BU of 1jr1 by Molmil](/molmil-images/mine/1jr1) | Crystal structure of Inosine Monophosphate Dehydrogenase in complex with Mycophenolic Acid | Descriptor: | INOSINIC ACID, Inosine-5'-Monophosphate Dehydrogenase 2, MYCOPHENOLIC ACID, ... | Authors: | Sintchak, M.D, Fleming, M.A, Futer, O, Raybuck, S.A, Chambers, S.P, Caron, P.R, Murcko, M.A, Wilson, K.P. | Deposit date: | 2001-08-09 | Release date: | 2001-09-05 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and mechanism of inosine monophosphate dehydrogenase in complex with the immunosuppressant mycophenolic acid. Cell(Cambridge,Mass.), 85, 1996
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2P59
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![BU of 2p59 by Molmil](/molmil-images/mine/2p59) | Crystal Structure of Hepatitis C Virus NS3.4A protease | Descriptor: | (2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4-NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-DIMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1-HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE, NS3, peptide | Authors: | Perni, R.B, Wei, Y. | Deposit date: | 2007-03-14 | Release date: | 2008-02-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Inhibitors of hepatitis C virus NS3.4A protease. Effect of P4 capping groups on inhibitory potency and pharmacokinetics. Bioorg.Med.Chem.Lett., 17, 2007
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1FKK
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![BU of 1fkk by Molmil](/molmil-images/mine/1fkk) | ATOMIC STRUCTURE OF FKBP12, AN IMMUNOPHILIN BINDING PROTEIN | Descriptor: | FK506 BINDING PROTEIN, SULFATE ION | Authors: | Wilson, K.P, Sintchak, M.D, Thomson, J.A, Navia, M.A. | Deposit date: | 1995-08-18 | Release date: | 1995-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin. Acta Crystallogr.,Sect.D, 51, 1995
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1FKL
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![BU of 1fkl by Molmil](/molmil-images/mine/1fkl) | ATOMIC STRUCTURE OF FKBP12-RAPAYMYCIN, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX | Descriptor: | FK506 BINDING PROTEIN, RAPAMYCIN IMMUNOSUPPRESSANT DRUG | Authors: | Wilson, K.P, Sintchak, M.D, Thomson, J.A, Navia, M.A. | Deposit date: | 1995-08-18 | Release date: | 1995-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin. Acta Crystallogr.,Sect.D, 51, 1995
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1FKJ
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![BU of 1fkj by Molmil](/molmil-images/mine/1fkj) | ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506 BINDING PROTEIN | Authors: | Wilson, K.P, Sintchak, M.D, Thomson, J.A, Navia, M.A. | Deposit date: | 1995-08-18 | Release date: | 1995-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin. Acta Crystallogr.,Sect.D, 51, 1995
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1BT7
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![BU of 1bt7 by Molmil](/molmil-images/mine/1bt7) | THE SOLUTION NMR STRUCTURE OF THE N-TERMINAL PROTEASE DOMAIN OF THE HEPATITIS C VIRUS (HCV) NS3-PROTEIN, FROM BK STRAIN, 20 STRUCTURES | Descriptor: | NS3 SERINE PROTEASE, ZINC ION | Authors: | Barbato, G, Cicero, D.O, Nardi, M.C, Steinkuhler, C, Cortese, R, De Francesco, R, Bazzo, R. | Deposit date: | 1998-09-01 | Release date: | 1999-06-22 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The solution structure of the N-terminal proteinase domain of the hepatitis C virus (HCV) NS3 protein provides new insights into its activation and catalytic mechanism. J.Mol.Biol., 289, 1999
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1ICE
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![BU of 1ice by Molmil](/molmil-images/mine/1ice) | STRUCTURE AND MECHANISM OF INTERLEUKIN-1BETA CONVERTING ENZYME | Descriptor: | INTERLEUKIN-1 BETA CONVERTING ENZYME, TETRAPEPTIDE ALDEHYDE | Authors: | Wilson, K.P, Griffith, J.P, Kim, E.E, Navia, M.A. | Deposit date: | 1994-09-29 | Release date: | 1995-07-28 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and mechanism of interleukin-1 beta converting enzyme. Nature, 370, 1994
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1HPV
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![BU of 1hpv by Molmil](/molmil-images/mine/1hpv) | |
2A4G
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![BU of 2a4g by Molmil](/molmil-images/mine/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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2A4R
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![BU of 2a4r by Molmil](/molmil-images/mine/2a4r) | HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | Descriptor: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | Authors: | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | Deposit date: | 2005-06-29 | Release date: | 2006-07-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency. Bioorg.Med.Chem.Lett., 15, 2005
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2A4Q
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![BU of 2a4q by Molmil](/molmil-images/mine/2a4q) | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | Deposit date: | 2005-06-29 | Release date: | 2006-07-04 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease Bioorg.Med.Chem.Lett., 15, 2005
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2F9V
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![BU of 2f9v by Molmil](/molmil-images/mine/2f9v) | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines | Descriptor: | (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ... | Authors: | Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G. | Deposit date: | 2005-12-06 | Release date: | 2007-01-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity. Bioorg.Med.Chem.Lett., 16, 2006
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2F9U
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![BU of 2f9u by Molmil](/molmil-images/mine/2f9u) | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | Deposit date: | 2005-12-06 | Release date: | 2006-06-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid. Bioorg.Med.Chem.Lett., 16, 2006
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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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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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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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