4RMI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rmi by Molmil](/molmil-images/mine/4rmi) | Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide | 分子名称: | Ac-Lys-OTC peptide, N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, ... | 著者 | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | 登録日 | 2014-10-21 | 公開日 | 2015-02-25 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
|
|
4RMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rmg by Molmil](/molmil-images/mine/4rmg) | Human Sirt2 in complex with SirReal2 and NAD+ | 分子名称: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | 登録日 | 2014-10-21 | 公開日 | 2015-02-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
|
|
4RMJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rmj by Molmil](/molmil-images/mine/4rmj) | Human Sirt2 in complex with ADP ribose and nicotinamide | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | 著者 | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | 登録日 | 2014-10-21 | 公開日 | 2015-02-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
|
|
4RMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rmh by Molmil](/molmil-images/mine/4rmh) | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | 分子名称: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, Ac-Lys-H3 peptide, NAD-dependent protein deacetylase sirtuin-2, ... | 著者 | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | 登録日 | 2014-10-21 | 公開日 | 2015-02-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
|
|
6GX3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gx3 by Molmil](/molmil-images/mine/6gx3) | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1 | 分子名称: | 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | 著者 | Shaik, T.B, Marek, M, Romier, C. | 登録日 | 2018-06-26 | 公開日 | 2018-08-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. ChemMedChem, 13, 2018
|
|
5W5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5w5k by Molmil](/molmil-images/mine/5w5k) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with KV70 | 分子名称: | 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium, Histone deacetylase 6, POTASSIUM ION, ... | 著者 | Porter, N.J, Christianson, D.W. | 登録日 | 2017-06-15 | 公開日 | 2018-06-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Synthesis and Biological Investigation of Phenothiazine-Based Benzhydroxamic Acids as Selective Histone Deacetylase 6 Inhibitors. J.Med.Chem., 62, 2019
|
|
7Q1B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1b by Molmil](/molmil-images/mine/7q1b) | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with Quisinostat | 分子名称: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, GLYCEROL, Histone deacetylase DAC2, ... | 著者 | Marek, M, Ramos-Morales, E, Romier, C. | 登録日 | 2021-10-18 | 公開日 | 2021-12-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2. Cell Rep, 37, 2021
|
|
7Q1C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1c by Molmil](/molmil-images/mine/7q1c) | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with a hydroxamate inhibitor | 分子名称: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide, Histone deacetylase DAC2, POTASSIUM ION, ... | 著者 | Ramos-Morales, E, Marek, M, Romier, C. | 登録日 | 2021-10-18 | 公開日 | 2021-12-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2. Cell Rep, 37, 2021
|
|
7P3S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7p3s by Molmil](/molmil-images/mine/7p3s) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | 分子名称: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | 著者 | Shaik, T.B, Romier, C. | 登録日 | 2021-07-08 | 公開日 | 2021-09-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.546 Å) | 主引用文献 | Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis. Eur.J.Med.Chem., 225, 2021
|
|
7B1T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b1t by Molmil](/molmil-images/mine/7b1t) | Crystal structure of BRD4(1) in complex with the inhibitor MPM6 | 分子名称: | 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE | 著者 | Huegle, M. | 登録日 | 2020-11-25 | 公開日 | 2022-06-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | A novel pan-selective bromodomain inhibitor for epigenetic drug design. Eur.J.Med.Chem., 249, 2023
|
|
7R5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r5b by Molmil](/molmil-images/mine/7r5b) | Crystal structure of BRD4(1) in complex with the inhibitor MPM2 | 分子名称: | (R,R)-2,3-BUTANEDIOL, 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one, Bromodomain-containing protein 4, ... | 著者 | Huegle, M. | 登録日 | 2022-02-10 | 公開日 | 2023-02-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | A novel pan-selective bromodomain inhibitor for epigenetic drug design Eur.J.Med.Chem., 249, 2023
|
|
6FU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fu1 by Molmil](/molmil-images/mine/6fu1) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate | 分子名称: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | 著者 | Marek, M, Shaik, T.B, Romier, C. | 登録日 | 2018-02-26 | 公開日 | 2019-03-13 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.548 Å) | 主引用文献 | A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing. Molecules, 23, 2018
|
|
7U59
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u59 by Molmil](/molmil-images/mine/7u59) | |
4BZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bz8 by Molmil](/molmil-images/mine/4bz8) | Crystal structure of Schistosoma mansoni HDAC8 complexed with J1038 | 分子名称: | (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid, HISTONE DEACETYLASE 8, POTASSIUM ION, ... | 著者 | Marek, M, Romier, C. | 登録日 | 2013-07-24 | 公開日 | 2013-08-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni. Plos Pathog., 9, 2013
|
|
4BZ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bz6 by Molmil](/molmil-images/mine/4bz6) | |
4BZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bz7 by Molmil](/molmil-images/mine/4bz7) | Crystal structure of Schistosoma mansoni HDAC8 complexed with M344 | 分子名称: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, HISTONE DEACETYLASE 8, ... | 著者 | Marek, M, Romier, C. | 登録日 | 2013-07-24 | 公開日 | 2013-08-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni. Plos Pathog., 9, 2013
|
|
4BZ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bz9 by Molmil](/molmil-images/mine/4bz9) | |
4BZ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bz5 by Molmil](/molmil-images/mine/4bz5) | Crystal structure of Schistosoma mansoni HDAC8 | 分子名称: | HISTONE DEACETYLASE 8, L(+)-TARTARIC ACID, POTASSIUM ION, ... | 著者 | Marek, M, Romier, C. | 登録日 | 2013-07-24 | 公開日 | 2013-08-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.785 Å) | 主引用文献 | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni. Plos Pathog., 9, 2013
|
|
4LZS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lzs by Molmil](/molmil-images/mine/4lzs) | Crystal Structure of BRD4(1) bound to inhibitor XD46 | 分子名称: | 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | 著者 | Wohlwend, D, Huegle, M, Einsle, O, Gerhardt, S. | 登録日 | 2013-08-01 | 公開日 | 2014-01-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
|
|
4LYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lyw by Molmil](/molmil-images/mine/4lyw) | |
4LZR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lzr by Molmil](/molmil-images/mine/4lzr) | Crystal Structure of BRD4(1) bound to Colchicine | 分子名称: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | 著者 | Wohlwend, D, Gerhardt, S, Einsle, O, Huegle, M. | 登録日 | 2013-08-01 | 公開日 | 2014-01-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
|
|
4LYI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lyi by Molmil](/molmil-images/mine/4lyi) | Crystal Structure of apo-BRD4(1) | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, IODIDE ION, ... | 著者 | Wohlwend, D. | 登録日 | 2013-07-31 | 公開日 | 2014-01-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
|
|
4LYS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lys by Molmil](/molmil-images/mine/4lys) | Crystal Structure of BRD4(1) bound to Colchiceine | 分子名称: | Bromodomain-containing protein 4, N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide, SODIUM ION | 著者 | Wohlwend, D, Gerhardt, S, Einsle, O. | 登録日 | 2013-07-31 | 公開日 | 2014-01-15 | 最終更新日 | 2014-01-29 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
|
|
6S6K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s6k by Molmil](/molmil-images/mine/6s6k) | Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9) | 分子名称: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | 著者 | Huegle, M. | 登録日 | 2019-07-03 | 公開日 | 2020-12-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
|
|
6SA2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sa2 by Molmil](/molmil-images/mine/6sa2) | Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10) | 分子名称: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | 著者 | Huegle, M. | 登録日 | 2019-07-16 | 公開日 | 2020-12-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
|
|