7BLD
 
 | | BAZ2A bromodomain in complex with compound UZH23 | | 分子名称: | 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2021-01-18 | | 公開日 | 2022-03-02 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
|
|
7BLA
 | | BAZ2A bromodomain in complex with TP-238 chemical probe | | 分子名称: | 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine, Bromodomain adjacent to zinc finger domain protein 2A | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2021-01-18 | | 公開日 | 2022-03-02 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (1.086 Å) | | 主引用文献 | Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
|
|
7BL9
 | | BAZ2A bromodomain in complex with GSK2801 chemical probe | | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2021-01-18 | | 公開日 | 2022-03-02 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
|
|
5C89
 | |
5C7N
 | |
5C87
 | |
4G2F
 | | Human EphA3 kinase domain in complex with compound 7 | | 分子名称: | 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one, EPH receptor A3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2012-07-12 | | 公開日 | 2012-10-24 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.699 Å) | | 主引用文献 | Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
ACS MED.CHEM.LETT., 3, 2012
|
|
5C85
 | |
7BLC
 | | BAZ2A bromodomain in complex with compound UP39 | | 分子名称: | Bromodomain adjacent to zinc finger domain protein 2A, methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2021-01-18 | | 公開日 | 2022-03-02 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
|
|
4GK3
 | | Human EphA3 Kinase domain in complex with ligand 87 | | 分子名称: | 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2012-08-10 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.898 Å) | | 主引用文献 | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
|
|
4GK2
 | | Human EphA3 Kinase domain in complex with ligand 66 | | 分子名称: | 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2012-08-10 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.195 Å) | | 主引用文献 | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
|
|
4GK4
 | | Human EphA3 Kinase domain in complex with ligand 90 | | 分子名称: | 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2012-08-10 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
|
|
8PW8
 | | Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA2) | | 分子名称: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | 著者 | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | | 登録日 | 2023-07-19 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
|
|
8PWA
 | | Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA4) | | 分子名称: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7~{H}-purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid, ACETATE ION, MAGNESIUM ION, ... | | 著者 | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | | 登録日 | 2023-07-19 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
|
|
8PWB
 | | Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA6) | | 分子名称: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | 著者 | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | | 登録日 | 2023-07-19 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
|
|
8PW9
 | | Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA1) | | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol, ACETATE ION, MAGNESIUM ION, ... | | 著者 | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | | 登録日 | 2023-07-19 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
|
|
9F6W
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 1-TND14 | | 分子名称: | 1,2-ETHANEDIOL, 1-(4-ethyl-2-methyl-5-piperazin-1-ylcarbonyl-1~{H}-pyrrol-3-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2A, ... | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2024-05-02 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Unusual backfolded binding poses of BAZ2A bromodomain binders
To Be Published
|
|
9F78
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 28-TN23 | | 分子名称: | 1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2024-05-03 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Unusual backfolded binding poses of BAZ2A bromodomain binders
To Be Published
|
|
9F70
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 23-TND13 | | 分子名称: | 1,2-ETHANEDIOL, 1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2024-05-02 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Unusual backfolded binding poses of BAZ2A bromodomain binders
To Be Published
|
|
9F71
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 26-TND18 | | 分子名称: | 1,2-ETHANEDIOL, 1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A, ... | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2024-05-02 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Unusual backfolded binding poses of BAZ2A bromodomain binders
To Be Published
|
|
9F77
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 27-TND19 | | 分子名称: | 4-ethanoyl-~{N}-[(1~{S},2~{R})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | | 著者 | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | 登録日 | 2024-05-03 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Unusual backfolded binding poses of BAZ2A bromodomain binders
To Be Published
|
|
7Z7F
 | | Crystal structure of YTHDF2 with compound YLI_DC1_005 | | 分子名称: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | | 著者 | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | | 登録日 | 2022-03-15 | | 公開日 | 2022-03-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z7B
 | | Crystal structure of YTHDF2 with compound YLI_DC1_003 | | 分子名称: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | | 著者 | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | | 登録日 | 2022-03-15 | | 公開日 | 2022-06-22 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z54
 | | Crystal structure of YTHDF2 with compound YLI_DC1_006 | | 分子名称: | 9-cyclopropyl-~{N}-methyl-purin-6-amine, CHLORIDE ION, GLYCEROL, ... | | 著者 | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | | 登録日 | 2022-03-07 | | 公開日 | 2022-06-22 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
4P5Z
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | 分子名称: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2014-03-20 | | 公開日 | 2014-08-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.002 Å) | | 主引用文献 | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
|
|
