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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3LON
 | | HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir | | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | | Authors: | Prongay, A.J. | | Deposit date: | 2010-02-04 | | Release date: | 2011-01-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor
To be Published
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3LOX
 | | HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound | | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | | Authors: | Prongay, A.J. | | Deposit date: | 2010-02-04 | | Release date: | 2011-02-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Bioorg.Med.Chem.Lett., 20, 2010
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3U4R
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, RNA-directed RNA polymerase | | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannagrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | Deposit date: | 2011-10-10 | | Release date: | 2011-12-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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3U4O
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | Deposit date: | 2011-10-10 | | Release date: | 2011-12-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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3TYQ
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3TYV
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1DTH
 | | METALLOPROTEASE | | Descriptor: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, ATROLYSIN C, CALCIUM ION, ... | | Authors: | Botos, I, Scapozza, L, Zhang, D, Liotta, L.A, Meyer, E.F. | | Deposit date: | 1996-02-12 | | Release date: | 1997-02-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Batimastat, a potent matrix mealloproteinase inhibitor, exhibits an unexpected mode of binding.
Proc.Natl.Acad.Sci.USA, 93, 1996
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