8SPJ
 
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7TIV
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48 | | 分子名称: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION | | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | 登録日 | 2022-01-14 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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7U29
 | | Structure of SARS-CoV-2 Mpro mutant (K90R) 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 | | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2022-02-23 | | 公開日 | 2022-03-09 | | 最終更新日 | 2022-06-15 | | 実験手法 | X-RAY DIFFRACTION (2.088 Å) | | 主引用文献 | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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8GQT
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7JIR
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder457 inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]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 | 2020-07-23 | | 公開日 | 2020-08-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.09 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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7TVX
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7NW2
 | | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | | 登録日 | 2021-03-16 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Cell Chem Biol, 28, 2021
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7FAY
 | | Crystal structure of SARS-CoV-2 main protease in complex with (R)-1a | | 分子名称: | (2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide, 3C-like proteinase | | 著者 | Zeng, R, Quan, B.X, Liu, X.L, Lei, J. | | 登録日 | 2021-07-08 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | An orally available M pro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron.
Nat Microbiol, 7, 2022
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7FAZ
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Y180 | | 分子名称: | (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide, 3C-like proteinase, SODIUM ION | | 著者 | Zeng, R, Quan, B.X, Liu, X.L, Lei, J. | | 登録日 | 2021-07-08 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | An orally available M pro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron.
Nat Microbiol, 7, 2022
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7NXH
 | | Structure of SARS-CoV2 NSP5 (3C-like proteinase) determined in-house | | 分子名称: | 3C-like proteinase | | 著者 | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | | 登録日 | 2021-03-18 | | 公開日 | 2022-01-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design.
Chem.Commun.(Camb.), 57, 2021
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7VIC
 | | The crystal structure of SARS-CoV-2 3C-like protease in complex with a traditional Chinese Medicine Inhibitors | | 分子名称: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase | | 著者 | Zhong, B, Chen, B, Zhou, H, Sun, L. | | 登録日 | 2021-09-26 | | 公開日 | 2022-03-30 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Oridonin Inhibits SARS-CoV-2 by Targeting Its 3C-Like Protease.
Small Sci, 2, 2022
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8RZD
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9 | | 分子名称: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid, ... | | 著者 | Kalnins, G. | | 登録日 | 2024-02-12 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9
To Be Published
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8AZM
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7XC4
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M) in complex with Oxaprozin | | 分子名称: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid, Papain-like protease nsp3 | | 著者 | Li, J, Liu, Y, Gao, J, Ruan, K. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Two Binding Sites of SARS-CoV-2 Macrodomain 3 Probed by Oxaprozin and Meclomen.
J.Med.Chem., 65, 2022
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7VK0
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7VK3
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7VK4
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7DPP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | | 分子名称: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | | 登録日 | 2020-12-21 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease.
Nat Commun, 12, 2021
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8DKJ
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9EWN
 | | Mpro from SARS-CoV-2 with 4Q mutation | | 分子名称: | Non-structural protein 11 | | 著者 | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | | 登録日 | 2024-04-04 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.113 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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8CAC
 | | Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | Ibrahim, M, El Kilani, H, Hilgenfeld, R. | | 登録日 | 2023-01-24 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K
To Be Published
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7NT2
 | | Crystal structure of SARS CoV2 main protease in complex with FSP006 | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | 登録日 | 2021-03-08 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.145 Å) | | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7WO1
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8G62
 | | Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004 | | 分子名称: | 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide, ACETATE ION, CHLORIDE ION, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Jedrzejczak, R, Luci, D, Kales, S, Simeonov, A, Rai, G, Drayman, N, Tay, S, Oakes, S, Rosner, M, Chen, B, Dulin, N, Solway, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | | 登録日 | 2023-02-14 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004
To Be Published
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7TJ0
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor SL-4-241 | | 分子名称: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ACETATE ION | | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | 登録日 | 2022-01-14 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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