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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8AZD
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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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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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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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7VK2
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7BRO
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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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8IGN
 | | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | | 分子名称: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 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 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.02 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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8UHO
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7M1Y
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen | | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Maltseva, N, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-03-15 | | 公開日 | 2021-03-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen
to be published
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7KOJ
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}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 (2.02 Å) | | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
to be published
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7RZC
 | | Papain-Like Protease of SARS CoV-2 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 | 2021-08-27 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Papain-Like Protease of SARS CoV-2 in complex with Jun9-84-3 inhibitor
To be Published
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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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7WYM
 | | Structure of the SARS-COV-2 main protease with 337 inhibitor | | 分子名称: | 3C-like proteinase nsp5, N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide | | 著者 | Qin, B, Hou, P, Gao, X, Cui, S. | | 登録日 | 2022-02-16 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease.
Acta Pharm Sin B, 12, 2022
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7TOB
 | | Crystal structure of the SARS-CoV-2 Omicron main protease (Mpro) in complex with inhibitor GC376 | | 分子名称: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | 著者 | Sacco, M.D, Wang, J, Chen, Y. | | 登録日 | 2022-01-24 | | 公開日 | 2022-02-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | The P132H mutation in the main protease of Omicron SARS-CoV-2 decreases thermal stability without compromising catalysis or small-molecule drug inhibition.
Cell Res., 32, 2022
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8RV5
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7JIV
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder530 inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(acryloylamino)-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 | 2020-07-23 | | 公開日 | 2020-08-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 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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8HVW
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7NTV
 | | Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map) | | 分子名称: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | 登録日 | 2021-03-10 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.065 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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7XB4
 | | Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with PF07321332 | | 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, Replicase polyprotein 1a | | 著者 | Hu, X.H, Li, J, Zhang, J. | | 登録日 | 2022-03-20 | | 公開日 | 2023-03-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with PF07321332
To Be Published
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7V7M
 | | crystal structure of SARS-CoV-2 3CL protease | | 分子名称: | 3C-like proteinase | | 著者 | Yi, Y, Zhang, M, Ye, M. | | 登録日 | 2021-08-21 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Schaftoside inhibits 3CL pro and PL pro of SARS-CoV-2 virus and regulates immune response and inflammation of host cells for the treatment of COVID-19.
Acta Pharm Sin B, 12, 2022
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7XB3
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