7DHJ
 
 | | The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide | | 分子名称: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide, 3C-like proteinase | | 著者 | Shang, L.Q, Wang, H, Deng, W.L, Xing, S, Wang, Y.X. | | 登録日 | 2020-11-15 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.962 Å) | | 主引用文献 | The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
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7DGH
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8HUV
 | | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with S217622 | | 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 | | 著者 | Zeng, P, Zhang, J, Li, J. | | 登録日 | 2022-12-24 | | 公開日 | 2023-06-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HVY
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7D47
 | | Crystal structure of SARS-CoV-2 Papain-like protease C111S | | 分子名称: | CALCIUM ION, Non-structural protein 3, ZINC ION | | 著者 | Wu, K.-P, Chen, S.-K, Lu, Y.-C, Huang, Y.-C.J, Lee, M.-H. | | 登録日 | 2020-09-22 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 Papain-like protease
To Be Published
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9EPM
 | | Mpro from SARS-CoV-2 with 4A mutation | | 分子名称: | Non-structural protein 11 | | 著者 | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | 登録日 | 2024-03-19 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.981 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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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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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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7VK2
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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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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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8RZE
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10 | | 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-pyridin-3-yl-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 Å) | | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10
To Be Published
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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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7BRO
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6YHU
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8GVD
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7XQ6
 | | The complex structure of mutant Mpro with inhibitor | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Sahoo, P, Lenka, D.R, Kumar, A. | | 登録日 | 2022-05-06 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
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8AZD
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7TIX
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56 | | 分子名称: | 3C-like proteinase nsp5, MAGNESIUM ION, N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | 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 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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7VFB
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7VTH
 | | The crystal structure of SARS-CoV-2 3CL protease in complex with compound 1 | | 分子名称: | 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide, 3C-like proteinase | | 著者 | Yamamoto, S, Tachibana, Y. | | 登録日 | 2021-10-29 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19.
J.Med.Chem., 65, 2022
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7DGG
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7D3I
 | | Crystal structure of SARS-CoV-2 main protease in complex with MI-23 | | 分子名称: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase | | 著者 | Zeng, R, Li, Y.S, Qiao, J.X, Wang, Y.F, Yang, S.Y, Lei, J. | | 登録日 | 2020-09-19 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.004 Å) | | 主引用文献 | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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7WO3
 | | SARS-CoV-2 3CLpro | | 分子名称: | (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase | | 著者 | Wang, Y, Ye, S. | | 登録日 | 2022-01-20 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
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8UHO
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