7GGU
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0e5afe9d-3 (Mpro-x12699) | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
|
|
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
|
|
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
|
|
8EJ7
| |
7RN1
| |
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
|
|
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
|
|
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
|
|
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
|
|
6WQF
| |
8DMN
| |
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
|
|
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
|
|
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
|
|
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
|
|
7JUN
| |
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
|
|
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
|
|
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
|
|
7LG3
| |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|