7JST
 
 | | Crystal structure of SARS-CoV-2 3CL in apo form | | Descriptor: | 3C-like proteinase, PHOSPHATE ION | | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | | Deposit date: | 2020-08-16 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
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7L4Z
 | | Structure of SARS-CoV-2 spike RBD in complex with cyclic peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2, Spike protein S1 | | Authors: | Christie, M, Mackay, J.P, Passioura, T, Payne, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.96 Å) | | Cite: | Discovery of Cyclic Peptide Ligands to the SARS-CoV-2 Spike Protein Using mRNA Display.
Acs Cent.Sci., 7, 2021
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7L8J
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212) | | Descriptor: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-31 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7L8I
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21) | | Descriptor: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-31 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7LKA
 | | Crystal structure of SARS-CoV-2 RBD-targeting antibody COV107-23 | | Descriptor: | ACETATE ION, COV107-23 heavy chain, COV107-23 light chain | | Authors: | Yuan, M, Zhu, X, Wilson, I.A, Wu, N.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Sequence signatures of two public antibody clonotypes that bind SARS-CoV-2 receptor binding domain.
Nat Commun, 12, 2021
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7LK9
 | | Crystal structure of SARS-CoV-2 RBD-targeting antibody COV107-23 HC + COVD21-C8 LC | | Descriptor: | COV107-23 heavy chain, COVD21-C8 light chain | | Authors: | Yuan, M, Zhu, X, Wilson, I.A, Wu, N.C. | | Deposit date: | 2021-02-01 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Sequence signatures of two public antibody clonotypes that bind SARS-CoV-2 receptor binding domain.
Nat Commun, 12, 2021
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7LOP
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies CV05-163 and CR3022 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CR3022 Fab heavy chain, CR3022 Fab light chain, ... | | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | | Deposit date: | 2021-02-10 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Structural and functional ramifications of antigenic drift in recent SARS-CoV-2 variants.
Science, 373, 2021
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7CJF
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody heavy chain, ... | | Authors: | Guo, Y, Li, X, Zhang, G, Fu, D, Schweizer, L, Zhang, H, Rao, Z. | | Deposit date: | 2020-07-10 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | A SARS-CoV-2 neutralizing antibody with extensive Spike binding coverage and modified for optimal therapeutic outcomes.
Nat Commun, 12, 2021
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8DPR
 | | Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | | Descriptor: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2022-07-16 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
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8DOX
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-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, DIMETHYL SULFOXIDE | | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2022-07-14 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
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8AAA
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | Deposit date: | 2022-06-30 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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7Z8O
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | Descriptor: | 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... | | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | Deposit date: | 2022-03-18 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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7BRP
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7BRO
 | | Crystal structure of the 2019-nCoV main protease | | Descriptor: | 3C-like proteinase | | Authors: | Fu, L.F. | | Deposit date: | 2020-03-29 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
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7C6S
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7D1M
 | | CRYSTAL STRUCTURE OF THE SARS-CoV-2 MAIN PROTEASE COMPLEXED WITH GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fu, L.F, Gilski, M, Shabalin, I, Gao, G.F, Qi, J.X. | | Deposit date: | 2020-09-14 | | Release date: | 2020-10-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
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7C6U
 | | Crystal structure of SARS-CoV-2 complexed with GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Fu, L, Feng, Y, Qi, J, Gao, F.G. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
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7MW3
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7MW4
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7MW6
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7MW5
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7MW2
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5REA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 | | Descriptor: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RE5
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~1~-phenylpiperidine-1,4-dicarboxamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RES
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281 | | Descriptor: | 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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