8AZC
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![BU of 8azc by Molmil](/molmil-images/mine/8azc) | |
8R16
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![BU of 8r16 by Molmil](/molmil-images/mine/8r16) | Structure of compound 12 bound to SARS-CoV-2 main protease | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published
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8R11
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![BU of 8r11 by Molmil](/molmil-images/mine/8r11) | Structure of compound 7 bound to SARS-CoV-2 main protease | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published
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8R14
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![BU of 8r14 by Molmil](/molmil-images/mine/8r14) | Structure of compound 11 bound to SARS-CoV-2 main protease | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.336 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published
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8GQC
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![BU of 8gqc by Molmil](/molmil-images/mine/8gqc) | Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.35 angstrom resolution) | Descriptor: | Papain-like protease nsp3 | Authors: | Qin, B, Li, Z, Aumonier, S, Wang, M, Cui, S. | Deposit date: | 2022-08-30 | Release date: | 2023-07-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun, 14, 2023
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7NFV
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![BU of 7nfv by Molmil](/molmil-images/mine/7nfv) | Structure of SARS-CoV-2 Papain-like protease PLpro | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C. | Deposit date: | 2021-02-07 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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7DJR
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![BU of 7djr by Molmil](/molmil-images/mine/7djr) | Crystal structure of SARS-CoV-2 main protease (no ligand) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Deetanya, P, Wangkanont, K. | Deposit date: | 2020-11-21 | Release date: | 2021-06-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification. Comput Struct Biotechnol J, 19, 2021
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8H7K
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8HVL
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![BU of 8hvl by Molmil](/molmil-images/mine/8hvl) | Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with PF07321332 | Descriptor: | (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 | Authors: | Zou, X.F, Zhang, J, Li, J. | Deposit date: | 2022-12-27 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure of SARS-Cov-2 main protease
M49I mutant in complex with PF07321332 To Be Published
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7UV5
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![BU of 7uv5 by Molmil](/molmil-images/mine/7uv5) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S/D286N mutant, in complex with a Lys48-linked di-ubiquitin | Descriptor: | 1,2-ETHANEDIOL, Papain-like protease nsp3, Ubiquitin, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lanham, B.T, Wydorski, P, Fushman, D, Joachimiak, L, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-04-29 | Release date: | 2022-05-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Dual domain recognition determines SARS-CoV-2 PLpro selectivity for human ISG15 and K48-linked di-ubiquitin. Nat Commun, 14, 2023
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8H3G
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![BU of 8h3g by Molmil](/molmil-images/mine/8h3g) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant 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, GLYCEROL | 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 (1.46 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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7P51
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![BU of 7p51 by Molmil](/molmil-images/mine/7p51) | CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide, ... | Authors: | Hanoulle, X, Moschidi, D. | Deposit date: | 2021-07-13 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.474 Å) | Cite: | NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment. Angew.Chem.Int.Ed.Engl., 60, 2021
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8HVM
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![BU of 8hvm by Molmil](/molmil-images/mine/8hvm) | Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with PF07321332 | Descriptor: | (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 | Authors: | Wang, J, Zhang, J, Li, J. | Deposit date: | 2022-12-27 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystal structure of SARS-Cov-2 main protease
K90R mutant in complex with PF07321332 To Be Published
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7NTQ
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![BU of 7ntq by Molmil](/molmil-images/mine/7ntq) | Crystal structure of the SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Dupre, E, Villeret, V, Hanoulle, X. | Deposit date: | 2021-03-10 | Release date: | 2022-03-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.495 Å) | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
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8DI3
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8YSA
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![BU of 8ysa by Molmil](/molmil-images/mine/8ysa) | The co-crystal structure of SARS-CoV-2 Mpro in complex with compound H102 | Descriptor: | 3C-like proteinase nsp5, BOC-TBG-PHE-ELL | Authors: | Zheng, W.Y, Fu, L.F, Feng, Y, Han, P, Qi, J.X. | Deposit date: | 2024-03-22 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery, Biological Activity, and Structural Mechanism of a Potent Inhibitor of SARS-CoV-2 Main Protease To Be Published
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7X6J
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![BU of 7x6j by Molmil](/molmil-images/mine/7x6j) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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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7VLP
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![BU of 7vlp by Molmil](/molmil-images/mine/7vlp) | Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup P1211 | Descriptor: | (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, Replicase polyprotein 1a | Authors: | Zhou, X.L, Zhong, F.L, Lin, C, Li, J, Zhang, J. | Deposit date: | 2021-10-05 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.50251937 Å) | Cite: | Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. J.Virol., 96, 2022
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7TIZ
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![BU of 7tiz by Molmil](/molmil-images/mine/7tiz) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63 | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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8H57
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![BU of 8h57 by Molmil](/molmil-images/mine/8h57) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) A193P Mutant in Complex with Inhibitor Nirmatrelvir | Descriptor: | (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 | Authors: | Lin, M, Liu, X. | Deposit date: | 2022-10-12 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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8HQI
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![BU of 8hqi by Molmil](/molmil-images/mine/8hqi) | |
8HOM
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![BU of 8hom by Molmil](/molmil-images/mine/8hom) | Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) 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 | Authors: | Lin, M, Liu, X. | Deposit date: | 2022-12-10 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir To Be Published
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8HBL
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![BU of 8hbl by Molmil](/molmil-images/mine/8hbl) | Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.58 angstrom resolution) | Descriptor: | GLYCEROL, LITHIUM ION, Non-structural protein 3, ... | Authors: | Qin, B, Li, Z, Aumonier, S, Wang, M, Cui, S. | Deposit date: | 2022-10-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun, 14, 2023
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8HQH
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![BU of 8hqh by Molmil](/molmil-images/mine/8hqh) | |
8R12
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![BU of 8r12 by Molmil](/molmil-images/mine/8r12) | Structure of compound 8 bound to SARS-CoV-2 main protease | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.587 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published
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