7I16
 
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment C07 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3,4-dihydro-1~{H}-quinolin-2-one, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I17
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment C10 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 1,3-benzodioxole-5-carbothioamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I18
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D04 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I19
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D08 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1A
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D11 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3-(1,3-thiazol-2-yl)propanoic acid, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1C
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment E11 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1D
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment F04 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1E
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G03 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3-ethoxybenzene-1-carboximidamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1F
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G04 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1G
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G09 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | (2R)-2-(acetylamino)-4-phenylbutanoic acid, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1H
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G10 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 1-phenyl-1H-tetrazole, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1I
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H03 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I1J
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H11 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-02-03 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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9BTE
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor CID5573_0017 | | Descriptor: | 3C-like proteinase nsp5, 4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol | | Authors: | Blankenship, L.R, Liu, W.R. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the SARS-CoV-2 main protease
To Be Published
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9BTF
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9BTK
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9BTR
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9BTT
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9BVW
 | | SARS-CoV-2 main protease bound to inhibitor SR-B-103 | | Descriptor: | (1R,2S,5R)-N-[(1R)-1-(8-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Liu, W.R, Blankenship, L.R. | | Deposit date: | 2024-05-20 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 main protease
To Be Published
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9BVX
 | | SARS-CoV-2 main protease bound to inhibitor YR-C-155 | | Descriptor: | (1R,2S,5R)-N-[(1R)-1-(5-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Liu, W.R, Blankenship, L.R. | | Deposit date: | 2024-05-20 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 main protease
To Be Published
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9BVZ
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9D6B
 | | Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-607 | | Descriptor: | 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-14 | | Release date: | 2025-05-21 | | Last modified: | 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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9D6G
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-3716 | | Descriptor: | DIMETHYL SULFOXIDE, Non-structural protein 3, [(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1 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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9D6H
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1504 | | Descriptor: | (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-05-21 | | Last modified: | 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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9D6I
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4317 | | Descriptor: | (3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-05-21 | | Last modified: | 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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