7MMG
| Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58 | Descriptor: | 1-(trifluoromethyl)cyclobutyl {(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, ARGININE, 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 (1.95 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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7MM4
| Crystal structure of HCV NS3/4A protease in complex with NR01-115 | Descriptor: | (1-methylcyclopropyl)methyl {(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 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 (1.89 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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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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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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7MM6
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7MMF
| Crystal structure of HCV NS3/4A D168A 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 (1.891 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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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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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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7MM3
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7MMK
| Crystal structure of HCV NS3/4A D168A protease in complex with NR01-149 | Descriptor: | 1,2-ETHANEDIOL, 3,3-difluorocyclobutyl {(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 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 (1.89 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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7MMD
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6UE3
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3O9G
| Crystal Structure of wild-type HIV-1 Protease in complex with af53 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3O9H
| Crystal Structure of wild-type HIV-1 Protease in complex with kd26 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, ACETATE ION, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3O9A
| Crystal Structure of wild-type HIV-1 Protease in complex with kd14 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, PHOSPHATE ION, Pol polyprotein | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3O9E
| Crystal Structure of wild-type HIV-1 Protease in complex with af60 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3O99
| Crystal Structure of wild-type HIV-1 Protease in complex with kd13 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3O9D
| Crystal Structure of wild-type HIV-1 Protease in complex with kd19 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3O9I
| Crystal Structure of wild-type HIV-1 Protease in complex with af61 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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1PAU
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3SA5
| Crystal structure of wild-type HIV-1 protease in complex with AF69 | Descriptor: | ACETATE ION, N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
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3SA6
| Crystal structure of wild-type HIV-1 protease in complex with AF71 | Descriptor: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
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3SA9
| Crystal structure of Wild-type HIV-1 protease in complex With AF68 | Descriptor: | ACETATE ION, N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
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3SA4
| Crystal structure of wild-type HIV-1 protease in complex with AF72 | Descriptor: | ACETATE ION, N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
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3SAC
| Crystal structure of wild-type HIV-1 protease in complex with AF80 | Descriptor: | 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
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