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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7XQ5
 | | Crystal structure of ScIno2p-ScIno4p bound promoter DNA | | Descriptor: | DNA (5'-D(*GP*AP*TP*TP*TP*TP*CP*AP*CP*AP*TP*GP*CP*AP*G)-3'), DNA (5'-D(P*CP*CP*TP*GP*CP*AP*TP*GP*TP*GP*AP*AP*AP*AP*T)-3'), HEXANE-1,6-DIOL, ... | | Authors: | Khan, M.H, Lu, X. | | Deposit date: | 2022-05-06 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Analysis of Ino2p/Ino4p Mutual Interactions and Their Binding Interface with Promoter DNA.
Int J Mol Sci, 23, 2022
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6W3R
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with 3-methylisoleucine | | Descriptor: | 3-methyl-L-alloisoleucine, CHLORIDE ION, Methyl-accepting chemotaxis protein, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3Y
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-alanine | | Descriptor: | ALANINE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3O
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with 4-methylisoleucine | | Descriptor: | 4-methylisoleucine, CHLORIDE ION, Methyl-accepting chemotaxis protein, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3S
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-leucine | | Descriptor: | GLYCEROL, LEUCINE, Methyl-accepting chemotaxis protein, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3V
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-phenylalanine | | Descriptor: | CHLORIDE ION, Methyl-accepting chemotaxis protein, PHENYLALANINE, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3P
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with beta-methylnorleucine | | Descriptor: | CHLORIDE ION, GLYCEROL, Methyl-accepting chemotaxis protein, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.383 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3X
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-valine | | Descriptor: | GLYCEROL, Methyl-accepting chemotaxis protein, SULFATE ION, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6W3T
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-norvaline | | Descriptor: | GLYCEROL, Methyl-accepting chemotaxis protein, NORVALINE, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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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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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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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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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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