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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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
 | | 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
 | | 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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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
 | | 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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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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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
 | | 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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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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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
 | | 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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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
 | | 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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8DJJ
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8DKZ
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8DK8
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5NL6
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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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6SL3
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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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8EJ9
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8EJ7
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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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