8P57
 
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P55
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P5A
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P87
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-31 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P5C
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P56
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar X77. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P54
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P5B
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer S. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-23 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8SG6
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP | | 分子名称: | 3C-like proteinase nsp5, GLYCEROL | | 著者 | Tran, N, McLeod, M.J, Barwell, S, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | 登録日 | 2023-04-11 | | 公開日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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8SPJ
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8SK4
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8SKH
 | | Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors | | 分子名称: | 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5 | | 著者 | Knapp, M.S, Ornelas, E. | | 登録日 | 2023-04-19 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-06-14 | | 実験手法 | X-RAY DIFFRACTION (1.882 Å) | | 主引用文献 | Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Chembiochem, 24, 2023
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8SXO
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8T7Y
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8TPD
 | | Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | | 分子名称: | 3C-like proteinase nsp5, N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide | | 著者 | Chua, T.K, Song, Y. | | 登録日 | 2023-08-04 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
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1DWE
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8TQL
 | | MPI54 bound to Mpro of SARS-CoV-2 | | 分子名称: | 3C-like proteinase nsp5, benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-07 | | 公開日 | 2024-08-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | MPI54 bound to SARS-CoV-2 Mpro
To Be Published
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8TQU
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8TQJ
 | | MPI57 bound to Mpro of SARS-CoV-2 | | 分子名称: | 3C-like proteinase nsp5, benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-07 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | MPI57 bound to SARS-CoV-2 Mpro
To Be Published
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8TQT
 | | MPI52 bound to Mpro of SARS-CoV-2 | | 分子名称: | (3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-like proteinase nsp5 | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-08 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | MPI52 bound to SARS-CoV-2 Mpro
To Be Published
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8TQH
 | | MPI68 bound to Mpro of SARS-CoV-2 | | 分子名称: | 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-07 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | MPI68 bound to SARS-CoV-2 Mpro
To Be Published
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8TY3
 | | MI-31 ligand bound to SARS-CoV-2 Mpro | | 分子名称: | (1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase nsp5 | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-24 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | MI-31 bound to SARS-CoV-2 Mpro
To Be Published
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8TY4
 | | MI-30 bound to Mpro of SARS-CoV-2 | | 分子名称: | (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase nsp5 | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-24 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | MI-30 bound to SARS-CoV-2 Mpro
To Be Published
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8TY5
 | | MI-14 bound to Mpro of SARS-CoV-2 | | 分子名称: | (1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | 著者 | Blankenship, L.R, Liu, W.R. | | 登録日 | 2023-08-24 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | MI-14 bound to SARS-CoV-2 Mpro
To Be Published
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8U9U
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