7VK5
 
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8H51
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor 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 | Lin, M, Liu, X. | | 登録日 | 2022-10-11 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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7NUK
 | | Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map) | | 分子名称: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | 登録日 | 2021-03-12 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.19 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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8CAJ
 | | Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K | | 分子名称: | Non-structural protein 11, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2023-01-24 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K
To Be Published
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7LBR
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-89 | | 分子名称: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, GLYCEROL, Non-structural protein 3, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-01-08 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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8ILC
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8AZL
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6Y2G
 | | Crystal structure (orthorhombic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | | 分子名称: | 3C-like proteinase nsp5, ~{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 | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | | 登録日 | 2020-02-15 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 368, 2020
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7VJX
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7VJW
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8J36
 | | Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with PF00835231 | | 分子名称: | 3C-like proteinase nsp5, 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 | Zhou, X.L, Lin, C, Zou, X.F, Zhang, J, Li, J. | | 登録日 | 2023-04-16 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Crystal structure of SARS-Cov-2 main protease
M49I mutant in complex with PF00835231
To Be Published
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9FX6
 | | Crystal structure of Cryo2RT SARS-CoV-2 main protease at 100K | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | 著者 | Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M. | | 登録日 | 2024-07-01 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.227 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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8H4Y
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) F140L Mutant in Complex with Inhibitor 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 | Lin, M, Liu, X. | | 登録日 | 2022-10-11 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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7UJ9
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8RV6
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 | | 分子名称: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid, ... | | 著者 | Kalnins, G. | | 登録日 | 2024-01-31 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 3
To Be Published
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7VK6
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8HHU
 | | Crystal structure of the SARS-CoV-2 main protease in complex with SY110 | | 分子名称: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide, 3C-like proteinase nsp5 | | 著者 | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | 登録日 | 2022-11-17 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.258 Å) | | 主引用文献 | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
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8HI9
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with Robinetin | | 分子名称: | 3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Xie, H, Li, M.J, Xu, Y.C. | | 登録日 | 2022-11-19 | | 公開日 | 2023-10-25 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Discovery of Polyphenolic Natural Products as SARS-CoV-2 M pro Inhibitors for COVID-19.
Pharmaceuticals, 16, 2023
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8HVU
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7LLF
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-83 | | 分子名称: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, BORIC ACID, GLYCEROL, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-02-03 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7WYP
 | | Structure of the SARS-COV-2 main protease with EN102 inhibitor | | 分子名称: | 3C-like proteinase, N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-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 (2.3 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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8H3L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | | 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 | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | 登録日 | 2022-10-08 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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7JIW
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 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, CHLORIDE 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 (2.3 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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7NT3
 | | Crystal structure of SARS CoV2 main protease in complex with FSCU015 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | | 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 (2.325 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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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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