7N89
 
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7ARF
 | | Structure of SARS-CoV-2 Main Protease bound to thioglucose. | | 分子名称: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-24 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7SQE
 | | Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor | | 分子名称: | (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Wang, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-11-05 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor
To be Published
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7GKI
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RUB-POS-1325a9ea-4 (Mpro-P0887) | | 分子名称: | 2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7TE0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor PF-07321332 | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Liu, W.R. | | 登録日 | 2022-01-03 | | 公開日 | 2022-01-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evolutionary and Structural Insights about Potential SARS-CoV-2 Evasion of Nirmatrelvir.
J.Med.Chem., 65, 2022
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8FY6
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7KOK
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-11-09 | | 公開日 | 2020-11-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496
to be published
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8FTC
 | | Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | | 分子名称: | (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 | | 著者 | Chen, P, Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | | 登録日 | 2023-01-11 | | 公開日 | 2023-12-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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7PFM
 | | A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | | 分子名称: | N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide, Replicase polyprotein 1ab | | 著者 | Moche, M, Moodie, L, Strandback, E, Nyman, T, Sandstrom, A, Akaberi, D, Lennerstrand, J. | | 登録日 | 2021-08-11 | | 公開日 | 2022-08-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution
To Be Published
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8IGO
 | | Crystal structure of apo SARS-CoV-2 main protease | | 分子名称: | 3C-like proteinase nsp5 | | 著者 | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | 登録日 | 2023-02-21 | | 公開日 | 2023-04-05 | | 最終更新日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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7JOY
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6WTK
 | | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | | 分子名称: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | 著者 | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | | 登録日 | 2020-05-03 | | 公開日 | 2020-05-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Nat Commun, 11, 2020
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8I30
 | | Crystal structure of the SARS-CoV-2 main protease in complex with 32j | | 分子名称: | (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Zeng, R, Huang, C, Xie, L.W, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | 登録日 | 2023-01-16 | | 公開日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery and structure-activity relationship studies of novel alpha-ketoamide derivatives targeting the SARS-CoV-2 main protease.
Eur.J.Med.Chem., 259, 2023
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6YHU
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7UUG
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with ML1006a | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2022-04-28 | | 公開日 | 2023-10-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7UUP
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (PF-07321332) | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2022-04-28 | | 公開日 | 2023-10-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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8VEC
 | | Deep Mutational Scanning of SARS-CoV-2 PLpro | | 分子名称: | Papain-like protease nsp3, ZINC ION | | 著者 | Wu, X, Nguyen, J.V, Call, M.E, Call, M.J. | | 登録日 | 2023-12-18 | | 公開日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Mutational Profiling of SARS-CoV-2 PLpro in human cells reveals requirements for function, structure, and drug escape
Biorxiv, 2024
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8DKK
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8DMD
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7BF3
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | | 著者 | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | 登録日 | 2020-12-31 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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7GI5
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-THA-92256091-17 (Mpro-P0053) | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7QBB
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8V8E
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV) | | 分子名称: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, peptide | | 著者 | Kovalevsky, A, Coates, L. | | 登録日 | 2023-12-05 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
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7UKK
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8GFO
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