7X6J
 
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | | 分子名称: | 3C-like proteinase, quinoline-2-carboxylic acid | | 著者 | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | 登録日 | 2022-03-07 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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7X6K
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | | 分子名称: | 1H-indole-2-carbaldehyde, 3C-like proteinase | | 著者 | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | 登録日 | 2022-03-07 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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7VVT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor | | 分子名称: | 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | | 著者 | Su, H, Nie, T, Li, M, Xu, Y. | | 登録日 | 2021-11-08 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease.
Eur.J.Med.Chem., 231, 2022
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7FCZ
 | | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | | 分子名称: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2021-07-15 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7FD0
 | | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | | 分子名称: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2021-07-15 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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8HTV
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a | | 分子名称: | 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone, 3C-like proteinase | | 著者 | Su, H.X, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2022-12-21 | | 公開日 | 2023-08-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group.
J.Med.Chem., 66, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | 分子名称: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-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 | 2023-02-21 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 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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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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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | 分子名称: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-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 (1.78 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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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-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 (1.96 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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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | 分子名称: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-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 (1.66 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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8IFT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | 分子名称: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-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 (1.8 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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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) 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 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-21 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.96 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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7F3B
 | | cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor. | | 分子名称: | 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, GLYCEROL | | 著者 | Wang, H, You, X.F, Yang, X.Y, Li, Y, Hong, W. | | 登録日 | 2021-06-16 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates.
Eur.J.Med.Chem., 228, 2022
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