5S6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5s6z by Molmil](/molmil-images/mine/5s6z) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with PB2255187532 | Descriptor: | 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine, CITRIC ACID, Uridylate-specific endoribonuclease | Authors: | 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. | Deposit date: | 2020-11-13 | Release date: | 2020-11-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
|
|
9FX7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9fx7 by Molmil](/molmil-images/mine/9fx7) | Crystal structure of Cryo2RT SARS-CoV-2 main protease at 294K | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M. | Deposit date: | 2024-07-01 | Release date: | 2024-07-31 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.282 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryocooled crystals. Acta Crystallogr D Struct Biol, 2024
|
|
5SL6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sl6 by Molmil](/molmil-images/mine/5sl6) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z256709556 | Descriptor: | 3-methylthiophene-2-carboxylic acid, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | Authors: | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | Deposit date: | 2022-03-03 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.289 Å) | Cite: | PanDDA analysis group deposition To Be Published
|
|
9AUN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9aun by Molmil](/molmil-images/mine/9aun) | Structure of SARS-CoV-2 Mpro mutant (T21I,T304I) | Descriptor: | 3C-like proteinase nsp5 | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
|
|
7S6W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s6w by Molmil](/molmil-images/mine/7s6w) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
|
|
8DZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dz0 by Molmil](/molmil-images/mine/8dz0) | Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir | Descriptor: | 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, DIMETHYL SULFOXIDE | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | Deposit date: | 2022-08-06 | Release date: | 2022-10-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease. J.Biol.Chem., 299, 2023
|
|
5SLS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sls by Molmil](/molmil-images/mine/5sls) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1373445602 | Descriptor: | 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | Authors: | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | Deposit date: | 2022-03-03 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | PanDDA analysis group deposition To Be Published
|
|
8HVU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hvu by Molmil](/molmil-images/mine/8hvu) | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with PF07304814 | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | Authors: | Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-12-28 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814. Mol Biomed, 4, 2023
|
|
5SM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sm6 by Molmil](/molmil-images/mine/5sm6) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1899842917 | Descriptor: | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | Authors: | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | Deposit date: | 2022-03-03 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | PanDDA analysis group deposition To Be Published
|
|
7GGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ggu by Molmil](/molmil-images/mine/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) | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
|
|
5SA8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sa8 by Molmil](/molmil-images/mine/5sa8) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z68299550 | Descriptor: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Uridylate-specific endoribonuclease | Authors: | 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. | Deposit date: | 2021-05-19 | Release date: | 2021-06-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
|
|
8EJ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ej7 by Molmil](/molmil-images/mine/8ej7) | |
8H3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h3l by Molmil](/molmil-images/mine/8h3l) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 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 | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
7LG3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lg3 by Molmil](/molmil-images/mine/7lg3) | |
7LG7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lg7 by Molmil](/molmil-images/mine/7lg7) | Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345 | Descriptor: | 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 | Authors: | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | Deposit date: | 2021-01-19 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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
|
|
7C8R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c8r by Molmil](/molmil-images/mine/7c8r) | Complex Structure of SARS-CoV-2 3CL Protease with TG-0203770 | Descriptor: | 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 | Authors: | Lee, C.C, Wang, A.H.J, Kuo, C.J, Liang, P.H. | Deposit date: | 2020-06-03 | Release date: | 2020-06-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Complex Structures and Cellular Activities of the Potent SARS-CoV-2 3CLpro Inhibitors Guiding Drug Discovery Against COVID-19 To Be Published
|
|
7TQ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tq2 by Molmil](/molmil-images/mine/7tq2) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2022-01-26 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
|
|
7WYP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wyp by Molmil](/molmil-images/mine/7wyp) | Structure of the SARS-COV-2 main protease with EN102 inhibitor | Descriptor: | 3C-like proteinase, N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide | Authors: | Qin, B, Hou, P, Gao, X, Cui, S. | Deposit date: | 2022-02-16 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B, 12, 2022
|
|
8DD6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dd6 by Molmil](/molmil-images/mine/8dd6) | SARS-CoV-2 Main Protease (Mpro) H163A Mutant in Complex with GC376 | Descriptor: | (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 | Authors: | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | Deposit date: | 2022-06-17 | Release date: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease. Nat Commun, 14, 2023
|
|
8UR9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ur9 by Molmil](/molmil-images/mine/8ur9) | Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 | Descriptor: | (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 | Authors: | Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-10-25 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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
|
|
7MPB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mpb by Molmil](/molmil-images/mine/7mpb) | SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate | Descriptor: | 3C-like proteinase, ASCORBIC ACID, TRIFLUOROETHANOL | Authors: | Pandey, S, Malla, T.N, Stojkovic, E.A, Schmidt, M. | Deposit date: | 2021-05-04 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Vitamin C inhibits SARS coronavirus-2 main protease essential for viral replication Biorxiv, 2021
|
|
7RN1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rn1 by Molmil](/molmil-images/mine/7rn1) | |
6WQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wqf by Molmil](/molmil-images/mine/6wqf) | |
6XQT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xqt by Molmil](/molmil-images/mine/6xqt) | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir | Descriptor: | (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 | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | Deposit date: | 2020-07-10 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals. Structure, 28, 2020
|
|
8DMN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dmn by Molmil](/molmil-images/mine/8dmn) | |