7TQ4
 
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c | | 分子名称: | 3C-like proteinase, N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | 著者 | Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-01-26 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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7CA8
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor Shikonin | | 分子名称: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 3C-like proteinase | | 著者 | Zhou, X.L, Zhong, F.L, Lin, C, Li, J, Zhang, J. | | 登録日 | 2020-06-08 | | 公開日 | 2021-04-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 main protease in complex with the natural product inhibitor shikonin illuminates a unique binding mode.
Sci Bull (Beijing), 66, 2021
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7GIW
 | | 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 MAT-POS-f9802937-7 (Mpro-P0141) | | 分子名称: | (4R)-6-chloro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, 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 (2.45 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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8DQU
 | | Nanobody bound SARS-CoV-2 Nsp9 | | 分子名称: | Nanobody, Non-structural protein 9 | | 著者 | Littler, D.R, Gully, B.S, Rossjohn, J. | | 登録日 | 2022-07-20 | | 公開日 | 2023-02-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.45003176 Å) | | 主引用文献 | Inside-out: Antibody-binding reveals potential folding hinge-points within the SARS-CoV-2 replication co-factor nsp9.
Plos One, 18, 2023
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7D64
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7GJW
 | | 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 KAD-UNI-80f122c8-2 (Mpro-P0743) | | 分子名称: | (4S)-4-{2-[(1R,4R)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 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 (2.456 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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7RVR
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 | | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | 分子名称: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-19 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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7UU9
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7T2V
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7RVQ
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 | | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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8R0V
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6XG3
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, at room temperature | | 分子名称: | CHLORIDE ION, Non-structural protein 3, PHOSPHATE ION, ... | | 著者 | Osipiuk, J, Tesar, C, Jedrzejczak, R, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-06-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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7ME0
 | | Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 6.0 | | 分子名称: | Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G. | | 登録日 | 2021-04-06 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.48 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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8E1Y
 | | Crystal Structure of SARS-CoV-2 Main protease A193S mutant in complex with Nirmatrelvir | | 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, DIMETHYL SULFOXIDE | | 著者 | Noske, G.D, Oliva, G, Godoy, A.S. | | 登録日 | 2022-08-11 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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7JRN
 | | Crystal structure of the wild type SARS-CoV-2 papain-like protease (PLPro) with inhibitor GRL0617 | | 分子名称: | 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, SULFATE ION, ... | | 著者 | Sacco, M, Ma, C, Wang, J, Chen, Y. | | 登録日 | 2020-08-12 | | 公開日 | 2020-08-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Discovery of SARS-CoV-2 Papain-like Protease Inhibitors through a Combination of High-Throughput Screening and a FlipGFP-Based Reporter Assay.
Acs Cent.Sci., 7, 2021
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7ZB8
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 A resolution | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | 登録日 | 2022-03-23 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
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5SAB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642 | | 分子名称: | 2-methoxy-N-phenylacetamide, CITRIC ACID, Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-05-19 | | 公開日 | 2021-06-09 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.486 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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8EIR
 | | SARS-CoV-2 polyprotein substrate regulates the stepwise Mpro cleavage reaction | | 分子名称: | 3C-like proteinase nsp5, nsp7-nsp10 of Replicase polyprotein 1a | | 著者 | Narwal, M, Edwards, T, Armache, J.P, Murakami, K.S. | | 登録日 | 2022-09-15 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.49 Å) | | 主引用文献 | SARS-CoV-2 polyprotein substrate regulates the stepwise M pro cleavage reaction.
J.Biol.Chem., 299, 2023
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8DRY
 | | Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence | | 分子名称: | DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site | | 著者 | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | | 登録日 | 2022-07-21 | | 公開日 | 2022-09-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
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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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7UU7
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6M5I
 | | Crystal structure of 2019-nCoV nsp7-nsp8c complex | | 分子名称: | Non-structural protein 7, Non-structural protein 8 | | 著者 | Yan, L.M, Ge, J, Zhao, Y, Lou, Z.Y, Rao, Z.H. | | 登録日 | 2020-03-10 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.496 Å) | | 主引用文献 | Crystal structure of 2019-nCoV nsp7-nsp8c complex
To Be Published
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7RFU
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2022-01-05 | | 実験手法 | X-RAY DIFFRACTION (2.498 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7AKU
 | | Structure of SARS-CoV-2 Main Protease bound to Calpeptin. | | 分子名称: | 3C-like proteinase, CHLORIDE ION, Calpeptin | | 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 | 2020-10-02 | | 公開日 | 2020-10-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.5 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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