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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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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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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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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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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7MM9
 | | Crystal structure of HCV NS3/4A 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 (2.11 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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7MMB
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7MMC
 | | Crystal structure of HCV NS3/4A D168A 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 (2.001 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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7MMD
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7MAR
 | | Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
To Be Published
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7MAS
 | | Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
To Be Published
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7LEF
 | | HIV-1 Protease WT (NL4-3) in Complex with PU7 (LR3-67) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7MB9
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7MB4
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7MB7
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7MB8
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7MB5
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7MB6
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7MB3
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7L8I
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21) | | Descriptor: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-31 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7L8J
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212) | | Descriptor: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-31 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7LE8
 | | HIV-1 Protease WT (NL4-3) in Complex with PD4 (LR4-23) | | Descriptor: | Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.644 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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