7HUE
 
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D08 from the F2X-Entry Screen in monoclinic space group | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-01-07 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7HUD
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in monoclinic space group | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate | | Authors: | Barthel, T, Benz, L.S, Wollenhaupt, J, Weiss, M.S. | | Deposit date: | 2025-01-07 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7HUC
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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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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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7I14
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate | | 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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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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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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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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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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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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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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7I15
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment C02 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 2,4,5-tris(fluoranyl)-3-methoxy-benzoic 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 (2 Å) | | Cite: | Orthorhombic SARS-CoV-2 main protease crystals provide higher success rate in fragment screening
To be published
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7I13
 | | PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B05 from the F2X-Entry Screen in orthorhombic space group | | Descriptor: | 2-acetylbenzoic 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 (2 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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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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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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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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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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5ROQ
 | | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a | | Descriptor: | (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RPL
 | | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C8a | | Descriptor: | (4-methoxycarbonylphenyl)methylazanium, Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5ROJ
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo59 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5ROE
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo6 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RPS
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo60 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RPV
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo35 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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