7HFO
 
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7HFP
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7HFQ
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7HFR
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005997 | | Descriptor: | (3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol, DIMETHYL SULFOXIDE, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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7HFS
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005998 | | Descriptor: | CHLORIDE ION, Non-structural protein 3, [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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7HFT
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7HFU
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7HFV
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005158 | | Descriptor: | (2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol, (2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol, CHLORIDE ION, ... | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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7HFW
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7HFX
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7HFY
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7HFZ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006220 | | Descriptor: | (1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol, CHLORIDE ION, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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8XCH
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8ZPQ
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8ZQ8
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8ZSE
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8ZT9
 | | The Crystal structure of mol066 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione, GLYCEROL | | Authors: | Yan, M, Zhang, H. | | Deposit date: | 2024-06-06 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of pyrimidone derivatives as nonpeptidic and noncovalent 3-chymotrypsin-like protease (3CL pro ) inhibitors with anti-coronavirus activities.
Bioorg.Chem., 154, 2025
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8ZUB
 | | The Crystal structure of mol075 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione | | Authors: | Yan, M, Zhang, H. | | Deposit date: | 2024-06-08 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of pyrimidone derivatives as nonpeptidic and noncovalent 3-chymotrypsin-like protease (3CL pro ) inhibitors with anti-coronavirus activities.
Bioorg.Chem., 154, 2025
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8ZUC
 | | The Crystal structure of mol080 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 3C-like proteinase, 6-[[6-chloranyl-2-(3-methylbutyl)indazol-5-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione | | Authors: | Yan, M, Zhang, H. | | Deposit date: | 2024-06-08 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Development of pyrimidone derivatives as nonpeptidic and noncovalent 3-chymotrypsin-like protease (3CL pro ) inhibitors with anti-coronavirus activities.
Bioorg.Chem., 154, 2025
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9FC2
 | | The crystal structure of the SARS-CoV-2 receptor binding domain in complex with the neutralizing nanobody 4. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Casasnovas, J.M, Fernandez, L.A, Silva, K. | | Deposit date: | 2024-05-15 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Integrating immune library probing with structure-based computational design to develop potent neutralizing nanobodies against emerging SARS-CoV-2 variants.
Mabs, 17, 2025
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9GUB
 | | SARS-CoV-2 Mac1 in complex with MCD-628 | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid, Papain-like protease nsp3 | | Authors: | Duong, M, Paakkonen, J, Lehtio, L. | | Deposit date: | 2024-09-19 | | Release date: | 2025-06-11 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Identification of a series of pyrrolo-pyrimidine-based SARS-CoV-2 Mac1 inhibitors that repress coronavirus replication.
Mbio, 16, 2025
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9H0F
 | | SARS-CoV-2 Mpro in complex with a silicon-containing inhibitor | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Andrews-Clark, T.C, Laczi, D, Schoenbauer, S, Brewitz, L, Schofield, C.J, Walsh, M. | | Deposit date: | 2024-10-08 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Silaproline-bearing nirmatrelvir derivatives are potent inhibitors of the SARS-CoV-2 main protease highlighting the value of silicon-derivatives in structure-activity-relationship studies.
Eur J Med Chem, 291, 2025
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9I1S
 | | Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with myricetin | | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Helicase nsp13, ... | | Authors: | Kloskowski, P, Neumann, P, Ficner, R. | | Deposit date: | 2025-01-16 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Myricetin-bound crystal structure of the SARS-CoV-2 helicase NSP13 facilitates the discovery of novel natural inhibitors.
Acta Crystallogr D Struct Biol, 81, 2025
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9I4V
 | | Crystal structure of the SARS-CoV-2 helicase NSP13 | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ... | | Authors: | Kloskowski, P, Neumann, P, Ficner, R. | | Deposit date: | 2025-01-27 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Myricetin-bound crystal structure of the SARS-CoV-2 helicase NSP13 facilitates the discovery of novel natural inhibitors.
Acta Crystallogr D Struct Biol, 81, 2025
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9NPX
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