7N0I
 
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7N8C
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-06-14 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7N89
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7N1W
 | | Structural basis for enhanced infectivity and immune evasion of SARS-CoV-2 variants | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Cai, Y.F, Xiao, T.S, Rawson, S, Peng, H.Q, Sterling, S.M, Walsh Jr, R.M, Volloch, S.R, Chen, B. | | Deposit date: | 2021-05-28 | | Release date: | 2021-07-07 | | Last modified: | 2021-08-18 | | Method: | ELECTRON MICROSCOPY (3.33 Å) | | Cite: | Structural basis for enhanced infectivity and immune evasion of SARS-CoV-2 variants.
Science, 373, 2021
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7N44
 | | Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13) | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Reilly, R.A, Zhang, C.H, Deshmukh, M.G, Ippolito, J.A, Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-06-03 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
Acs Med.Chem.Lett., 12, 2021
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7N1A
 | | SARS-CoV-2 YLQ peptide binds to HLA-A2 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2021-05-27 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.065 Å) | | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1B
 | | SARS-CoV-2 RLQ peptide binds to HLA-A2 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2021-05-27 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1F
 | | SARS-CoV-2 YLQ peptide-specific TCR pYLQ7 binds to YLQ-HLA-A2 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2021-05-27 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1D
 | | SARS-CoV-2 YLQ peptide-specific TCR pYLQ7 | | Descriptor: | pYLQ7 T cell receptor alpha chain, pYLQ7 T cell receptor beta chain | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2021-05-27 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1E
 | | SARS-CoV-2 RLQ peptide-specific TCR pRLQ3 binds to RLQ-HLA-A2 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2021-05-27 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1C
 | | SARS-CoV-2 RLQ peptide-specific TCR pRLQ3 | | Descriptor: | pRLQ3 T cell receptor alpha chain, pRLQ3 T cell receptor beta chain | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2021-05-27 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N64
 | | SARS-CoV-2 Spike (2P) in complex with G32R7 Fab (RBD and NTD local reconstruction) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, G32R7 Fab heavy chain, ... | | Authors: | Windsor, I.W, Jenni, S, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-06-07 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike.
Biorxiv, 2021
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7N62
 | | SARS-CoV-2 Spike (2P) in complex with C12C9 Fab (NTD local reconstruction) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C12C9 Fab heavy chain, C12C9 Fab light chain, ... | | Authors: | Windsor, I.W, Jenni, S, Bajic, G, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-06-07 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike.
Biorxiv, 2021
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7NEO
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-02-04 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 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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7NBT
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | | Descriptor: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-01-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 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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7NIJ
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7MXP
 | | Cryo-EM structure of NTD-directed neutralizing antibody LP5 Fab in complex with SARS-CoV-2 S2P spike | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)][beta-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Reddem, E.R, Casner, R.G, Shapiro, L. | | Deposit date: | 2021-05-19 | | Release date: | 2022-05-25 | | Last modified: | 2022-12-21 | | Method: | ELECTRON MICROSCOPY (4.46 Å) | | Cite: | Antibody screening at reduced pH enables preferential selection of potently neutralizing antibodies targeting SARS-CoV-2.
Aiche J, 67, 2021
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7NTS
 | | Crystal structure of the SARS-CoV-2 Main Protease with oxidized C145 | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, GLYCEROL, ... | | Authors: | Dupre, E, Villeret, V, Hanoulle, X. | | Deposit date: | 2021-03-10 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.477 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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7NT4
 | | X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Non-structural protein 3, PROFLAVIN, ... | | Authors: | Napolitano, V, Mourao, A, Bostock, M, Matsuda, A, Czarna, A, Popowicz, G.M. | | Deposit date: | 2021-03-09 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses.
Cell Chem Biol, 29, 2022
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7O46
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | | Authors: | Talibov, V.O. | | Deposit date: | 2021-04-05 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 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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7P7A
 | | SARS-CoV-2 spike protein in complex with sybody#68 in a 2up/1flexible conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(5-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Walter, J.D, Hutter, C.A.J, Garaeva, A.A, Scherer, M, Zimmermann, I, Wyss, M, Rheinberger, J, Ruedin, Y, Earp, J.C, Egloff, P, Sorgenfrei, M, Huerlimann, L.M, Gonda, I, Meier, G, Remm, S, Thavarasah, S, Zimmer, G, Slotboom, D.J, Paulino, C, Plattet, P, Seeger, M.A. | | Deposit date: | 2021-07-19 | | Release date: | 2021-08-04 | | Last modified: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (4.76 Å) | | Cite: | Biparatopic sybodies neutralize SARS-CoV-2 variants of concern and mitigate drug resistance.
Embo Rep., 23, 2022
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7P77
 | | SARS-CoV-2 spike protein in complex with sybody#15 and sybody#68 in a 3up conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(5-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Walter, J.D, Hutter, C.A.J, Garaeva, A.A, Scherer, M, Zimmermann, I, Wyss, M, Rheinberger, J, Ruedin, Y, Earp, J.C, Egloff, P, Sorgenfrei, M, Huerlimann, L.M, Gonda, I, Meier, G, Remm, S, Thavarasah, S, Zimmer, G, Slotboom, D.J, Paulino, C, Plattet, P, Seeger, M.A. | | Deposit date: | 2021-07-19 | | Release date: | 2021-08-04 | | Last modified: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Biparatopic sybodies neutralize SARS-CoV-2 variants of concern and mitigate drug resistance.
Embo Rep., 23, 2022
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7P78
 | | SARS-CoV-2 spike protein in complex with sybody#15 and sybody#68 in a 1up/1up-out/1down conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(5-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Walter, J.D, Hutter, C.A.J, Garaeva, A.A, Scherer, M, Zimmermann, I, Wyss, M, Rheinberger, J, Ruedin, Y, Earp, J.C, Egloff, P, Sorgenfrei, M, Huerlimann, L.M, Gonda, I, Meier, G, Remm, S, Thavarasah, S, Zimmer, G, Slotboom, D.J, Paulino, C, Plattet, P, Seeger, M.A. | | Deposit date: | 2021-07-19 | | Release date: | 2021-08-04 | | Last modified: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Biparatopic sybodies neutralize SARS-CoV-2 variants of concern and mitigate drug resistance.
Embo Rep., 23, 2022
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7P79
 | | SARS-CoV-2 spike protein in complex with sybodyb#15 in a 1up/1up-out/1down conformation. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(5-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Walter, J.D, Hutter, C.A.J, Garaeva, A.A, Scherer, M, Zimmermann, I, Wyss, M, Rheinberger, J, Ruedin, Y, Earp, J.C, Egloff, P, Sorgenfrei, M, Huerlimann, L.M, Gonda, I, Meier, G, Remm, S, Thavarasah, S, Zimmer, G, Slotboom, D.J, Paulino, C, Plattet, P, Seeger, M.A. | | Deposit date: | 2021-07-19 | | Release date: | 2021-08-04 | | Last modified: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Biparatopic sybodies neutralize SARS-CoV-2 variants of concern and mitigate drug resistance.
Embo Rep., 23, 2022
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