7R7H
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![BU of 7r7h by Molmil](/molmil-images/mine/7r7h) | Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-06-24 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors. Rsc Med Chem, 12, 2021
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7SMV
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![BU of 7smv by Molmil](/molmil-images/mine/7smv) | Crystallization of feline coronavirus Mpro with GC376 reveals mechanism of inhibition | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-10-26 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystallization of Feline Coronavirus M pro With GC376 Reveals Mechanism of Inhibition. Front Chem, 10, 2022
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7SNA
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![BU of 7sna by Molmil](/molmil-images/mine/7sna) | Crystallization of feline coronavirus Mpro with GC376 reveals mechanism of inhibition | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-10-27 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallization of Feline Coronavirus M pro With GC376 Reveals Mechanism of Inhibition. Front Chem, 10, 2022
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6WTJ
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![BU of 6wtj by Molmil](/molmil-images/mine/6wtj) | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2020-05-02 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 11, 2020
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6WTK
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![BU of 6wtk by Molmil](/molmil-images/mine/6wtk) | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2020-05-03 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 11, 2020
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6WTM
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![BU of 6wtm by Molmil](/molmil-images/mine/6wtm) | |
7LCO
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![BU of 7lco by Molmil](/molmil-images/mine/7lco) | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate, 3C-like proteinase | Authors: | Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
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7LCS
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![BU of 7lcs by Molmil](/molmil-images/mine/7lcs) | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
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7LCT
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![BU of 7lct by Molmil](/molmil-images/mine/7lct) | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
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7LDL
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![BU of 7ldl by Molmil](/molmil-images/mine/7ldl) | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
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7LCQ
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![BU of 7lcq by Molmil](/molmil-images/mine/7lcq) | N-terminal finger stabilizes feline drug GC376 in coronavirus 3CL protease | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 M pro Dimer. J.Mol.Biol., 433, 2021
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7LCP
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![BU of 7lcp by Molmil](/molmil-images/mine/7lcp) | N-terminal finger stabilizes feline drug GC376 in coronavirus 3CL protease | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CALCIUM ION, ... | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 M pro Dimer. J.Mol.Biol., 433, 2021
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7LCR
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![BU of 7lcr by Molmil](/molmil-images/mine/7lcr) | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
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7MBI
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![BU of 7mbi by Molmil](/molmil-images/mine/7mbi) | Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor | Descriptor: | 2,4,6-trimethylpyridine-3-carboxylic acid, 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-03-31 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability. J.Med.Chem., 65, 2022
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8DJJ
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![BU of 8djj by Molmil](/molmil-images/mine/8djj) | |
8DK8
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![BU of 8dk8 by Molmil](/molmil-images/mine/8dk8) | |
8DKZ
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![BU of 8dkz by Molmil](/molmil-images/mine/8dkz) | |
3RKG
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![BU of 3rkg by Molmil](/molmil-images/mine/3rkg) | Structural and Functional Characterization of the Yeast Mg2+ Channel Mrs2 | Descriptor: | 1,2-ETHANEDIOL, Magnesium transporter MRS2, mitochondrial | Authors: | Khan, M.B, Sponder, G, Sjoeblom, B, Svidova, S, Schweyen, R.J, Carugo, O, Djinovic-Carugo, K. | Deposit date: | 2011-04-18 | Release date: | 2012-04-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Structural and functional characterization of the N-terminal domain of the yeast Mg(2+) channel Mrs2. Acta Crystallogr.,Sect.D, 69, 2013
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5NL6
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![BU of 5nl6 by Molmil](/molmil-images/mine/5nl6) | |
5NL7
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![BU of 5nl7 by Molmil](/molmil-images/mine/5nl7) | The crystal structure of the Actin Binding Domain (ABD) of alpha actinin from Entamoeba histolytica | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Calponin homology domain protein putative | Authors: | Pinotsis, N, Djinovic-Carugo, K, Khan, M.B. | Deposit date: | 2017-04-04 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Calcium modulates the domain flexibility and function of an alpha-actinin similar to the ancestral alpha-actinin. Proc.Natl.Acad.Sci.USA, 117, 2020
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8EJ9
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![BU of 8ej9 by Molmil](/molmil-images/mine/8ej9) | |
8EJ7
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![BU of 8ej7 by Molmil](/molmil-images/mine/8ej7) | |
8FTC
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![BU of 8ftc by Molmil](/molmil-images/mine/8ftc) | Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | Descriptor: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Chen, P, Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2023-01-11 | Release date: | 2023-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism. Acs Bio Med Chem Au, 3, 2023
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6SL3
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6SL2
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![BU of 6sl2 by Molmil](/molmil-images/mine/6sl2) | ALPHA-ACTININ FROM ENTAMOEBA HISTOLYTICA | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Calponin homology domain protein putative, ... | Authors: | Pinotsis, N, Khan, M.B, Djinovic-Carugo, K. | Deposit date: | 2019-08-18 | Release date: | 2020-08-26 | Last modified: | 2020-11-04 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Calcium modulates the domain flexibility and function of an alpha-actinin similar to the ancestral alpha-actinin. Proc.Natl.Acad.Sci.USA, 117, 2020
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