8GFO
 
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8GFR
 | | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2 | | 分子名称: | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | 著者 | Kovalevsky, A, Coates, L. | | 登録日 | 2023-03-08 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
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8GFK
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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 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Mutational profiling of SARS-CoV-2 papain-like protease reveals requirements for function, structure, and drug escape.
Nat Commun, 15, 2024
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8DMD
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9ARQ
 | | Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245 | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-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 | | 著者 | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | | 登録日 | 2024-02-23 | | 公開日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
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7N89
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9EUS
 | | Mpro from SARS-CoV-2 with R298A mutation | | 分子名称: | GLYCEROL, Replicase polyprotein 1a | | 著者 | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | 登録日 | 2024-03-28 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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8GVD
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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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8DT9
 | | Crystal Structure of SARS CoV-2 Mpro mutant L141R with Pfizer Intravenous Inhibitor PF-00835231 | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, ... | | 著者 | Shaqra, A.M, Schiffer, C.A. | | 登録日 | 2022-07-25 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024
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7S4B
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7S3S
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7SGV
 | | Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder630 inhibitor | | 分子名称: | CHLORIDE ION, N-(naphthalen-1-yl)pyridine-3-carboxamide, Papain-like protease, ... | | 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 | 2021-10-07 | | 公開日 | 2021-10-20 | | 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 PLP_Snyder630 inhibitor
To Be Published
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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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7SI9
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with 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 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-10-12 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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6M03
 | | The crystal structure of COVID-19 main protease in apo form | | 分子名称: | 3C-like proteinase | | 著者 | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z. | | 登録日 | 2020-02-19 | | 公開日 | 2020-03-11 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8K6A
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7JOY
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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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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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7VK2
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7GIU
 | | 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 RAL-THA-05e671eb-10 (Mpro-P0130) | | 分子名称: | (4R)-6-chloro-7-fluoro-N-(isoquinolin-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 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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7GJS
 | | 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-e9e99895-2 (Mpro-P0640) | | 分子名称: | (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-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 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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