1OS9
 
 | | Binary enzyme-product complexes of human MMP12 | | 分子名称: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | 登録日 | 2003-03-19 | | 公開日 | 2003-08-05 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases
Angew.Chem.Int.Ed.Engl., 42, 2003
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1OS2
 | | Ternary enzyme-product-inhibitor complexes of human MMP12 | | 分子名称: | ACETATE ION, ACETOHYDROXAMIC ACID, AZIDE ION, ... | | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | 登録日 | 2003-03-18 | | 公開日 | 2003-08-05 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases
Angew.Chem.Int.Ed.Engl., 42, 2003
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9EZJ
 | | Apo human TDO in complex with a bound inhibitor (Cpd-4) | | 分子名称: | Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | | 著者 | Wicki, M, Mac Sweeney, A. | | 登録日 | 2024-04-12 | | 公開日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.612 Å) | | 主引用文献 | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
To Be Published
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3F2M
 | | Urate oxidase complexed with 8-azaxanthine at 150 MPa | | 分子名称: | 8-AZAXANTHINE, SODIUM ION, Uricase | | 著者 | Colloc'h, N, Girard, E, Kahn, R, Fourme, R. | | 登録日 | 2008-10-30 | | 公開日 | 2009-11-10 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-function perturbation and dissociation of tetrameric urate oxidase by high hydrostatic pressure.
Biophys.J., 98, 2010
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8R5Q
 | | Structure of apo TDO with a bound inhibitor | | 分子名称: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | | 著者 | Wicki, M, Mac Sweeney, A. | | 登録日 | 2023-11-17 | | 公開日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | 分子名称: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Mac Sweeney, A, Hazemann, J. | | 登録日 | 2023-11-01 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.587 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | 著者 | Mac Sweeney, A, Hazemann, J. | | 登録日 | 2023-11-01 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | 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 | | 分子名称: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | 著者 | Mac Sweeney, A, Hazemann, J. | | 登録日 | 2023-11-01 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.336 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | 著者 | Mac Sweeney, A, Hazemann, J. | | 登録日 | 2023-11-01 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | 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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8R5R
 | | Structure of apo TDO with a bound inhibitor | | 分子名称: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | | 著者 | Wicki, M, Mac Sweeney, A. | | 登録日 | 2023-11-17 | | 公開日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.078 Å) | | 主引用文献 | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
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8QV7
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7GRZ
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-22 | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | 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 | | 分子名称: | 3-(pyridin-3-yl)benzoic acid, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | 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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7GS3
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-26 | | 分子名称: | (6-phenylpyridin-3-yl)methanamine, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | 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 | | 分子名称: | (3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | 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 | | 分子名称: | (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | 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 | | 分子名称: | 3,5-dichloropyridin-4-amine, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | 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 | | 分子名称: | 3C-like proteinase nsp5, 5-chloropyridin-3-ol, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | 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 | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | 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 | | 分子名称: | 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | 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 | | 分子名称: | 3C-like proteinase nsp5, 5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | 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 | | 分子名称: | 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | 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 | | 分子名称: | (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 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 | | 分子名称: | (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | 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 | | 分子名称: | 3C-like proteinase nsp5, 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one, CHLORIDE ION, ... | | 著者 | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | 登録日 | 2023-11-14 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | 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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