6C2O
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![BU of 6c2o by Molmil](/molmil-images/mine/6c2o) | Crystal structure of HCV NS3/4A protease variant Y56H in complex with danoprevir | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, GLYCEROL, NS3 protease, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-01-08 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.179 Å) | Cite: | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance To be Published
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7MM8
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![BU of 7mm8 by Molmil](/molmil-images/mine/7mm8) | Crystal structure of HCV NS3/4A protease in complex with NR02-08 | Descriptor: | (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2021-04-29 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance. J.Mol.Biol., 434, 2022
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6DIQ
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![BU of 6diq by Molmil](/molmil-images/mine/6diq) | |
7L7P
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![BU of 7l7p by Molmil](/molmil-images/mine/7l7p) | |
7L7N
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![BU of 7l7n by Molmil](/molmil-images/mine/7l7n) | Crystal structure of HCV NS3/4A D168A protease in complex with NR02-59 | Descriptor: | 1,2-ETHANEDIOL, 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3 protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2020-12-29 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants. J.Med.Chem., 64, 2021
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7MMA
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![BU of 7mma by Molmil](/molmil-images/mine/7mma) | Crystal structure of HCV NS3/4A protease in complex with NR01-145 | Descriptor: | (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2021-04-29 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance. J.Mol.Biol., 434, 2022
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5EQQ
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![BU of 5eqq by Molmil](/molmil-images/mine/5eqq) | Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear analogue) | Descriptor: | NS3 protease, SULFATE ION, ZINC ION, ... | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A. | Deposit date: | 2015-11-13 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172. Acs Chem.Biol., 11, 2016
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7MML
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![BU of 7mml by Molmil](/molmil-images/mine/7mml) | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-145 | Descriptor: | (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3 protease, SULFATE ION, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2021-04-29 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance. J.Mol.Biol., 434, 2022
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7MMH
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![BU of 7mmh by Molmil](/molmil-images/mine/7mmh) | |
6DIR
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![BU of 6dir by Molmil](/molmil-images/mine/6dir) | Crystal structure of HCV NS3/4A protease in complex with P4-P5-2 (AJ-67) | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide, NS3 protease, SULFATE ION, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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6CVX
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![BU of 6cvx by Molmil](/molmil-images/mine/6cvx) | Crystal structure of HCV NS3/4A WT protease in complex with AJ-50 (MK-5172 linear analogue) | Descriptor: | GLYCEROL, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide, NS3 protease, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-03-29 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.779 Å) | Cite: | Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants. ACS Med Chem Lett, 9, 2018
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7MM3
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![BU of 7mm3 by Molmil](/molmil-images/mine/7mm3) | |
6CVW
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![BU of 6cvw by Molmil](/molmil-images/mine/6cvw) | Crystal structure of HCV NS3/4A WT protease in complex with AJ-52 (MK-5172 linear analogue) | Descriptor: | N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide, NS3 protease, SULFATE ION, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-03-29 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants. ACS Med Chem Lett, 9, 2018
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6DIT
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![BU of 6dit by Molmil](/molmil-images/mine/6dit) | Crystal structure of HCV NS3/4A protease in complex with P4-2 (JZ01-19) | Descriptor: | NS3 protease, ZINC ION, pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.789 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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6CVY
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![BU of 6cvy by Molmil](/molmil-images/mine/6cvy) | Crystal structure of HCV NS3/4A WT protease in complex with AJ-21 (MK-5172 linear analogue) | Descriptor: | 3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide, GLYCEROL, NS3 protease, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-03-29 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants. ACS Med Chem Lett, 9, 2018
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7MMI
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![BU of 7mmi by Molmil](/molmil-images/mine/7mmi) | Crystal structure of HCV NS3/4A D168A protease in complex with NR02-23 | Descriptor: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3/4A protease, ZINC ION | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2021-04-29 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance. J.Mol.Biol., 434, 2022
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6DIW
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![BU of 6diw by Molmil](/molmil-images/mine/6diw) | Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (AJ-71) | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate, GLYCEROL, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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6DIV
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![BU of 6div by Molmil](/molmil-images/mine/6div) | Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-2 (AJ-67) | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide, GLYCEROL, NS3 protease, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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5EQS
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![BU of 5eqs by Molmil](/molmil-images/mine/5eqs) | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Asunaprevir | Descriptor: | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, NS3 protease, ZINC ION | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | Deposit date: | 2015-11-13 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease. J.Am.Chem.Soc., 138, 2016
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6C2M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c2m by Molmil](/molmil-images/mine/6c2m) | Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172 | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, SULFATE ION, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-01-08 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance To Be Published
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7MM5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mm5 by Molmil](/molmil-images/mine/7mm5) | Crystal structure of HCV NS3/4A protease in complex with NR02-60 | Descriptor: | (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2021-04-29 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance. J.Mol.Biol., 434, 2022
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7MM7
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![BU of 7mm7 by Molmil](/molmil-images/mine/7mm7) | Crystal structure of HCV NS3/4A protease in complex with NR02-23 | Descriptor: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2021-04-29 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.862 Å) | Cite: | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance. J.Mol.Biol., 434, 2022
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6PIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6piy by Molmil](/molmil-images/mine/6piy) | Crystal structure of HCV NS3/4A D168A protease in complex with P4-2 (NR02-61) | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4A protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2019-06-27 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.862 Å) | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors. Mbio, 11, 2020
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6DIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6diu by Molmil](/molmil-images/mine/6diu) | Crystal structure of HCV NS3/4A protease in complex with P4-3(AJ-74) | Descriptor: | 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, GLYCEROL, NS3 protease, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.868 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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6PIX
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![BU of 6pix by Molmil](/molmil-images/mine/6pix) | |