7B2J
 
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | | Descriptor: | 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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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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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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7THK
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7TQ8
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14d | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, Orf1a protein, ... | | Authors: | Liu, L, Lovell, S, 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: | 2022-03-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 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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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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7WKJ
 | | A COVID-19 T-cell response detection method based on a newly identified human CD8+ T cell epitope from SARS-CoV-2-Hubei Province, 2021. | | Descriptor: | Beta-2-microglobulin, LYS-THR-PHE-PRO-PRO-THR-GLU-PRO-LYS, MHC class I antigen | | Authors: | Zhang, J, Lu, D, Li, M, Liu, M.S, Yao, S.J, Zhan, J.B, Liu, J, Gao, G.F. | | Deposit date: | 2022-01-10 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A COVID-19 T-Cell Response Detection Method Based on a Newly Identified Human CD8 + T Cell Epitope from SARS-CoV-2 - Hubei Province, China, 2021.
China CDC Wkly, 4, 2022
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7NIJ
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7RG8
 | | Crystal Structure of a Stable Heparanase Mutant | | Descriptor: | ACETATE ION, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit, ... | | Authors: | Whitefield, C, Hong, N.S, Jackson, C.J. | | Deposit date: | 2021-07-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Computational design and experimental characterisation of a stable human heparanase variant.
Rsc Chem Biol, 3, 2022
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7TEH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-05 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TFR
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TDU
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-02 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7E5X
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7U29
 | | Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332) | | 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: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2022-02-23 | | Release date: | 2022-03-09 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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7U28
 | | Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332) | | 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: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | Deposit date: | 2022-02-23 | | Release date: | 2022-03-09 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (1.679 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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7S5P
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7S5R
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7Q1Z
 | | Structure of formaldehyde cross-linked SARS-CoV-2 S glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Sulbaran, G, Effantin, G, Schoehn, G, Weissenhorn, W. | | Deposit date: | 2021-10-22 | | Release date: | 2022-03-09 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Immunization with synthetic SARS-CoV-2 S glycoprotein virus-like particles protects macaques from infection.
Cell Rep Med, 3, 2022
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7S5Q
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7QUW
 | | CVB3-3Cpro in complex with inhibitor MG-78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | | Authors: | Zhang, L, Hilgenfeld, R. | | Deposit date: | 2022-01-19 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 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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7THM
 | | SARS-CoV-2 nsp12/7/8 complex with a native N-terminus nsp9 | | Descriptor: | MANGANESE (II) ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Osinski, A, Tagliabracci, V.S, Chen, Z, Li, Y. | | Deposit date: | 2022-01-11 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | The mechanism of RNA capping by SARS-CoV-2.
Nature, 609, 2022
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7MW4
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7MW6
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7MW2
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7MW5
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