9FQ9
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![BU of 9fq9 by Molmil](/molmil-images/mine/9fq9) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21110 (compound 29b in publication) | Descriptor: | (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate, BROMIDE ION, Non-structural protein 11 | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | Deposit date: | 2024-06-19 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity. J.Med.Chem., 2024
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9FQA
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![BU of 9fqa by Molmil](/molmil-images/mine/9fqa) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication) | Descriptor: | (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate, BROMIDE ION, MAGNESIUM ION, ... | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | Deposit date: | 2024-06-14 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity. J.Med.Chem., 2024
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8RJY
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![BU of 8rjy by Molmil](/molmil-images/mine/8rjy) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-22 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8RJZ
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![BU of 8rjz by Molmil](/molmil-images/mine/8rjz) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | Descriptor: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-22 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8RJV
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![BU of 8rjv by Molmil](/molmil-images/mine/8rjv) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-21 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8QDC
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![BU of 8qdc by Molmil](/molmil-images/mine/8qdc) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication) | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M. | Deposit date: | 2023-08-28 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics. Acta Pharm Sin B, 14, 2024
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