7VVT
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![BU of 7vvt by Molmil](/molmil-images/mine/7vvt) | SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor | Descriptor: | 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | Authors: | Su, H, Nie, T, Li, M, Xu, Y. | Deposit date: | 2021-11-08 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease. Eur.J.Med.Chem., 231, 2022
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7Z0P
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![BU of 7z0p by Molmil](/molmil-images/mine/7z0p) | SARS-COV2 Main Protease in complex with inhibitor MG-131 | Descriptor: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-02-23 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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8UOB
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![BU of 8uob by Molmil](/molmil-images/mine/8uob) | SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682 | Descriptor: | 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide, CHLORIDE ION, Papain-like protease nsp3, ... | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Wang, J, Arnold, E. | Deposit date: | 2023-10-19 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
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6ZCT
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![BU of 6zct by Molmil](/molmil-images/mine/6zct) | Nonstructural protein 10 (nsp10) from SARS CoV-2 | Descriptor: | ZINC ION, nsp10 | Authors: | Rogstam, A, Nyblom, M, Christensen, S, Sele, C, Lindvall, T, Rasmussen, A.A, Andre, I, Fisher, S.Z, Knecht, W, Kozielski, F. | Deposit date: | 2020-06-12 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal Structure of Non-Structural Protein 10 from Severe Acute Respiratory Syndrome Coronavirus-2. Int J Mol Sci, 21, 2020
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8IHO
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![BU of 8iho by Molmil](/molmil-images/mine/8iho) | Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors | Descriptor: | Papain-like protease nsp3, ZINC ION, covalent inhibitor | Authors: | Wang, Q, Hu, H, Li, M, Xu, Y. | Deposit date: | 2023-02-23 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure-Based Design of Potent Peptidomimetic Inhibitors Covalently Targeting SARS-CoV-2 Papain-like Protease. Int J Mol Sci, 24, 2023
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7V1T
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![BU of 7v1t by Molmil](/molmil-images/mine/7v1t) | A dual Inhibitor Against Main Protease | Descriptor: | 3C-like proteinase, 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide | Authors: | Yu, W.Y, Xiao, Y.B, Zhao, Y.C. | Deposit date: | 2021-08-06 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.562 Å) | Cite: | SARS-CoV-2 Mpro complex with inhibitor To Be Published
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7DCD
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![BU of 7dcd by Molmil](/molmil-images/mine/7dcd) | |
7KOL
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![BU of 7kol by Molmil](/molmil-images/mine/7kol) | The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496 inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, CHLORIDE ION, ... | Authors: | 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) | Deposit date: | 2020-11-09 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496 to be published
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9EWM
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![BU of 9ewm by Molmil](/molmil-images/mine/9ewm) | Mpro from SARS-CoV-2 with R4Q R298Q double mutations | Descriptor: | Non-structural protein 11 | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | Deposit date: | 2024-04-04 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy. Int.J.Biol.Macromol., 267, 2024
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7WZO
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8GWM
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![BU of 8gwm by Molmil](/molmil-images/mine/8gwm) | SARS-CoV-2 E-RTC bound with MMP-nsp9 and GMPPNP | Descriptor: | 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate), Helicase, Non-structural protein 7, ... | Authors: | Yan, L.M, Rao, Z.H, Lou, Z.Y. | Deposit date: | 2022-09-17 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (2.64 Å) | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors. Cell, 185, 2022
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7CZ4
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7TZJ
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![BU of 7tzj by Molmil](/molmil-images/mine/7tzj) | SARS CoV-2 PLpro in complex with inhibitor 3k | Descriptor: | DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like protease, ... | Authors: | Calleja, D.J, Klemm, T, Lechtenberg, B.C, Kuchel, N.W, Lessene, G, Komander, D. | Deposit date: | 2022-02-15 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors. Front Chem, 10, 2022
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8GWE
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![BU of 8gwe by Molmil](/molmil-images/mine/8gwe) | SARS-CoV-2 E-RTC complex with RNA-nsp9 and GMPPNP | Descriptor: | Helicase nsp13, MAGNESIUM ION, Non-structural protein 8, ... | Authors: | Yan, L.M, Rao, Z.H, Lou, Z.Y. | Deposit date: | 2022-09-16 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors. Cell, 185, 2022
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6W9C
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![BU of 6w9c by Molmil](/molmil-images/mine/6w9c) | The crystal structure of papain-like protease of SARS CoV-2 | Descriptor: | CHLORIDE ION, Non-structural protein 3, ZINC ION | Authors: | Osipiuk, J, Jedrzejczak, R, Tesar, C, Endres, M, Stols, L, Babnigg, G, Kim, Y, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-03-22 | Release date: | 2020-04-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The crystal structure of papain-like protease of SARS CoV-2 to be published
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8JOP
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![BU of 8jop by Molmil](/molmil-images/mine/8jop) | Crystal structure of the SARS-CoV-2 main protease in complex with 11a | Descriptor: | 3C-like proteinase nsp5, methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate | Authors: | Zeng, R, Liu, Y.Z, Wang, F.L, Yang, S.Y, Lei, J. | Deposit date: | 2023-06-08 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of benzodiazepine derivatives as a new class of covalent inhibitors of SARS-CoV-2 main protease. Bioorg.Med.Chem.Lett., 92, 2023
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8GZB
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![BU of 8gzb by Molmil](/molmil-images/mine/8gzb) | SARS-CoV-2 3CLpro | Descriptor: | 1,2-ETHANEDIOL, 2-(4-chlorophenyl)-1,3,4-oxadiazole, 3C-like proteinase nsp5 | Authors: | Wang, F, Cen, Y.X, Tian, P. | Deposit date: | 2022-09-26 | Release date: | 2023-09-27 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Nature-inspired catalytic asymmetric rearrangement of cyclopropylcarbinyl cation. Sci Adv, 9, 2023
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7SDR
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![BU of 7sdr by Molmil](/molmil-images/mine/7sdr) | Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol, CHLORIDE ION, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Wang, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-09-29 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 Inhibitor To be Published
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7KRX
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![BU of 7krx by Molmil](/molmil-images/mine/7krx) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 inhibitor | Descriptor: | 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, CHLORIDE ION, ... | Authors: | 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) | Deposit date: | 2020-11-20 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 to be published
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8GWK
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![BU of 8gwk by Molmil](/molmil-images/mine/8gwk) | SARS-CoV-2 RNA E-RTC complex with RMP-nsp9 and GMPPNP | Descriptor: | Helicase, MAGNESIUM ION, Non-structural protein 7, ... | Authors: | Yan, L.M, Huang, Y.C, Ge, J, Liu, Z.Y, Gao, Y, Rao, Z.H, Lou, Z.Y. | Deposit date: | 2022-09-17 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors. Cell, 185, 2022
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8YA5
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8GWB
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![BU of 8gwb by Molmil](/molmil-images/mine/8gwb) | SARS-CoV-2 E-RTC complex with RNA-nsp9 | Descriptor: | Helicase, MANGANESE (II) ION, Non-structural protein 7, ... | Authors: | Yan, L.M, Rao, Z.H, Lou, Z.Y. | Deposit date: | 2022-09-16 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.75 Å) | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors. Cell, 185, 2022
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7DAT
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![BU of 7dat by Molmil](/molmil-images/mine/7dat) | The crystal structure of COVID-19 main protease treated by AF | Descriptor: | COVID-19 MAIN PROTEASE, GOLD ION | Authors: | He, Z.S, He, B, Cao, P, Jiang, H.D, Gong, Y, Gao, X.Y. | Deposit date: | 2020-10-18 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | A comparison of Remdesivir versus gold cluster in COVID-19 animal model: A better therapeutic outcome of gold cluster. Nano Today, 44, 2022
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8SXO
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8UUH
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![BU of 8uuh by Molmil](/molmil-images/mine/8uuh) | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12199 | Descriptor: | 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | Deposit date: | 2023-11-01 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
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