5SA8
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z68299550 | | 分子名称: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-05-19 | | 公開日 | 2021-06-09 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.298 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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7MPB
 | | SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate | | 分子名称: | 3C-like proteinase, ASCORBIC ACID, TRIFLUOROETHANOL | | 著者 | Pandey, S, Malla, T.N, Stojkovic, E.A, Schmidt, M. | | 登録日 | 2021-05-04 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Vitamin C inhibits SARS coronavirus-2 main protease essential for viral replication
Biorxiv, 2021
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8EJ7
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7RN1
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5SLI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1003146540 | | 分子名称: | 2-(difluoromethoxy)benzene-1-sulfonamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | | 著者 | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | | 登録日 | 2022-03-03 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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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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6XQT
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir | | 分子名称: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Kneller, D.W, Kovalevsky, A, Coates, L. | | 登録日 | 2020-07-10 | | 公開日 | 2020-07-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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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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6WQF
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8DMN
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8DD6
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant in Complex with 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, DIMETHYL SULFOXIDE, ORF1a polyprotein | | 著者 | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | 登録日 | 2022-06-17 | | 公開日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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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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6Z72
 | | SARS-CoV-2 Macrodomain in complex with ADP-HPM | | 分子名称: | 1,2-ETHANEDIOL, Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol, D-MALATE, ... | | 著者 | Zorzini, V, Rack, J, Ahel, I. | | 登録日 | 2020-05-29 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Viral macrodomains: a structural and evolutionary assessment of the pharmacological potential.
Open Biology, 10, 2020
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8UR9
 | | Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 | | 分子名称: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 | | 著者 | Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-10-25 | | 公開日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7JUN
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7C8R
 | | Complex Structure of SARS-CoV-2 3CL Protease with TG-0203770 | | 分子名称: | 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | 著者 | Lee, C.C, Wang, A.H.J, Kuo, C.J, Liang, P.H. | | 登録日 | 2020-06-03 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Complex Structures and Cellular Activities of the Potent SARS-CoV-2 3CLpro Inhibitors Guiding Drug Discovery Against COVID-19
To Be Published
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7TQ2
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c | | 分子名称: | 3C-like proteinase, N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-01-26 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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7LG7
 | | Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345 | | 分子名称: | 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide, Non-structural protein 3, SULFATE ION | | 著者 | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | | 登録日 | 2021-01-19 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Prog.Biophys.Mol.Biol., 163, 2021
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7LG3
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7LW3
 | | Structure of SARS-CoV-2 nsp16/nsp10 complex in presence of Cap-1 analog (m7GpppAmU) and SAH | | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Gupta, Y.K, Viswanathan, T, Misra, A, Qi, S. | | 登録日 | 2021-02-27 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A metal ion orients SARS-CoV-2 mRNA to ensure accurate 2'-O methylation of its first nucleotide.
Nat Commun, 12, 2021
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8OKB
 | | SARS-CoV2 NSP5 in complex with a peptidomimetic ligand | | 分子名称: | 3C-like proteinase nsp5, methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | 著者 | Calderone, V. | | 登録日 | 2023-03-28 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2.
Acs Med.Chem.Lett., 15, 2024
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5SLJ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1430613393 | | 分子名称: | 3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | | 著者 | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | | 登録日 | 2022-03-03 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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8DRU
 | | Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence | | 分子名称: | DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site, PENTAETHYLENE GLYCOL, ... | | 著者 | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | | 登録日 | 2022-07-21 | | 公開日 | 2022-09-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
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7MRR
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | | 著者 | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | 登録日 | 2021-05-08 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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5RFG
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide | | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2021-02-24 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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