5MMP
| E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea | Descriptor: | 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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6G3R
| Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Structure one of two TEW-HSP70 structures deposited. | Descriptor: | 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ... | Authors: | Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A. | Deposit date: | 2018-03-26 | Release date: | 2018-10-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms. PLoS ONE, 13, 2018
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6G3S
| Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Second structure of two TEW-HSP70 structures deposited. | Descriptor: | 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ... | Authors: | Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A. | Deposit date: | 2018-03-26 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms. PLoS ONE, 13, 2018
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4GLX
| DNA ligase A in complex with inhibitor | Descriptor: | 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide, DNA (26-MER), DNA (5'-D(*AP*CP*AP*AP*TP*TP*GP*CP*GP*AP*CP*CP*C)-3'), ... | Authors: | Prade, L, Lange, R, Tidten-Luksch, N, Chambovey, A. | Deposit date: | 2012-08-15 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg.Med.Chem.Lett., 22, 2012
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4GLW
| DNA ligase A in complex with inhibitor | Descriptor: | 7-methoxy-6-methylpteridine-2,4-diamine, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, ... | Authors: | Prade, L, Lange, R, Tidten-Luksch, N, Chambovey, A. | Deposit date: | 2012-08-15 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg.Med.Chem.Lett., 22, 2012
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5MMN
| E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea | Descriptor: | 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5MMO
| E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester | Descriptor: | DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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7GS3
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-26 | Descriptor: | (6-phenylpyridin-3-yl)methanamine, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GS5
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-28 | Descriptor: | (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRZ
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-22 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GS2
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-25 | Descriptor: | 3-(pyridin-3-yl)benzoic acid, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRH
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-4 | Descriptor: | 3C-like proteinase nsp5, 5-chloropyridin-3-ol, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GS6
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-29 | Descriptor: | (3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRP
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-12 | Descriptor: | 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRK
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-7 | Descriptor: | (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRG
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-3 | Descriptor: | 3,5-dichloropyridin-4-amine, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRT
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-16 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRI
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-5 | Descriptor: | (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRR
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-14 | Descriptor: | 3C-like proteinase nsp5, 5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRL
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-8 | Descriptor: | 3C-like proteinase nsp5, 4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRY
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-21 | Descriptor: | 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRO
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-11 | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GS4
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-27 | Descriptor: | 3C-like proteinase nsp5, 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRQ
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-13 | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRN
| Crystal structure of SARS-CoV-2 main protease in complex with cpd-10 | Descriptor: | 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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