7MMH
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7MMK
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![BU of 7mmk by Molmil](/molmil-images/mine/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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7MM9
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![BU of 7mm9 by Molmil](/molmil-images/mine/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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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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7MM3
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7MMB
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7MMC
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![BU of 7mmc by Molmil](/molmil-images/mine/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
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![BU of 7mm4 by Molmil](/molmil-images/mine/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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7MAP
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![BU of 7map by Molmil](/molmil-images/mine/7map) | Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) 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 (1.951 Å) | Cite: | Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV To Be Published
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7L7P
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7L7O
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![BU of 7l7o by Molmil](/molmil-images/mine/7l7o) | Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49 | Descriptor: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(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, 1,2-ETHANEDIOL, NS3/4A 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 (1.72 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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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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7L7L
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![BU of 7l7l by Molmil](/molmil-images/mine/7l7l) | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-129 | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(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, 1,2-ETHANEDIOL, NS3/4A 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 (1.88 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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2QI4
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![BU of 2qi4 by Molmil](/molmil-images/mine/2qi4) | Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease | Descriptor: | ACETATE ION, N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE, PHOSPHATE ION, ... | Authors: | Nalam, M.N.L, Schiffer, C.A. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QI3
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![BU of 2qi3 by Molmil](/molmil-images/mine/2qi3) | Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease | Descriptor: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE, PHOSPHATE ION, Protease | Authors: | Nalam, M.N.L, Schiffer, C.A. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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3EL9
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![BU of 3el9 by Molmil](/molmil-images/mine/3el9) | Crystal structure of atazanavir (ATV) in complex with a multidrug HIV-1 protease (V82T/I84V) | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | Authors: | Prabu-Jeyabalan, M, King, N, Schiffer, C. | Deposit date: | 2008-09-21 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
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3DSH
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![BU of 3dsh by Molmil](/molmil-images/mine/3dsh) | Crystal structure of dimeric interferon regulatory factor 5 (IRF-5) transactivation domain | Descriptor: | Interferon regulatory factor 5 | Authors: | Chen, W, Lam, S.S, Srinath, H, Jiang, Z, Correia, J.J, Schiffer, C, Fitzgerald, K.A, Lin, K, Royer Jr, W.E. | Deposit date: | 2008-07-12 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights into interferon regulatory factor activation from the crystal structure of dimeric IRF5. Nat.Struct.Mol.Biol., 15, 2008
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7KYD
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![BU of 7kyd by Molmil](/molmil-images/mine/7kyd) | Drosophila melanogaster long-chain fatty-acyl-CoA synthetase CG6178 | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine, Long-chain fatty-acyl-CoA synthetase CG6178 | Authors: | Adams, S.T, Zephyr, J, Bohn, M.F, Schiffer, C.A, Miller, S.C. | Deposit date: | 2020-12-07 | Release date: | 2022-01-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | FruitFire: a luciferase based on a fruit fly metabolic enzyme. Biorxiv, 2023
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7L0D
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![BU of 7l0d by Molmil](/molmil-images/mine/7l0d) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 | Descriptor: | 3C-like proteinase, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | Authors: | Lockbaum, G.J, Lee, J.M, Reyes, A.C, Nalivaika, E.A, Ali, A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | Deposit date: | 2020-12-11 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188. Viruses, 13, 2021
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3OXW
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![BU of 3oxw by Molmil](/molmil-images/mine/3oxw) | Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Mittal, S, Bandaranayake, R.M, Schiffer, C.A. | Deposit date: | 2010-09-22 | Release date: | 2011-09-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50. J.Virol., 87, 2013
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7MAR
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![BU of 7mar by Molmil](/molmil-images/mine/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
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![BU of 7mas by Molmil](/molmil-images/mine/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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7LEC
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![BU of 7lec by Molmil](/molmil-images/mine/7lec) | HIV-1 Protease WT (NL4-3) in Complex with PU3 (LR3-69) | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]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 (1.94 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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![BU of 7mb9 by Molmil](/molmil-images/mine/7mb9) | |