9HAJ
 
 | | Structure of compound 1 bound to SARS-CoV-2 main protease | | Descriptor: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-04 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.276 Å) | | Cite: | Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations
To Be Published
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9HAK
 | | Structure of compound 119 bound to SARS-CoV-2 main protease | | Descriptor: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-04 | | Release date: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations
To Be Published
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9HJH
 | | Structure of compound 1 bound to SARS-CoV-2 main protease | | Descriptor: | (2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-29 | | Release date: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations
To Be Published
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2WTO
 | | Crystal Structure of Apo-form Czce from C. metallidurans CH34 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, ORF131 PROTEIN | | Authors: | Haertlein, I, Girard, E, Sarret, G, Hazemann, J, Gourhant, P, Kahn, R, Coves, J. | | Deposit date: | 2009-09-18 | | Release date: | 2010-08-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Evidence for Conformational Changes Upon Copper Binding to Cupriavidus Metallidurans Czce.
Biochemistry, 49, 2010
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2WTP
 | | Crystal Structure of Cu-form Czce from C. metallidurans CH34 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Haertlein, I, Girard, E, Sarret, G, Hazemann, J, Gourhant, P, Kahn, R, Coves, J. | | Deposit date: | 2009-09-18 | | Release date: | 2010-08-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evidence for Conformational Changes Upon Copper Binding to Cupriavidus Metallidurans Czce.
Biochemistry, 49, 2010
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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