7OGJ
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7O2X
| Crystal structure of the human METTL3-METTL14 complex with compound T180 | 分子名称: | ACETATE ION, N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Caflisch, A. | 登録日 | 2021-03-31 | 公開日 | 2021-04-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal structure of the human METTL3-METTL14 complex with compound T180 To Be Published
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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 | 2024-03-27 | 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
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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 | 2024-03-27 | 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
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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 | 2024-03-27 | 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
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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 | 2024-03-27 | 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
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6YKI
| Crystal structure of YTHDC1 with compound DHU_DC1_092 | 分子名称: | SULFATE ION, YTHDC1, ~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine | 著者 | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | 登録日 | 2020-04-06 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep, 5, 2022
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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
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4P5Q
| Human EphA3 Kinase domain in complex with quinoxaline derivatives | 分子名称: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | 著者 | Dong, J, Caflisch, A. | 登録日 | 2014-03-19 | 公開日 | 2014-08-13 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.35 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
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4P4C
| Human EphA3 Kinase domain in complex with quinoxaline derivatives | 分子名称: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | 著者 | Dong, J, Caflisch, A. | 登録日 | 2014-03-12 | 公開日 | 2014-08-13 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.599 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
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2MUS
| HADDOCK calculated model of LIN5001 bound to the HET-s amyloid | 分子名称: | 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid, Heterokaryon incompatibility protein s | 著者 | Hermann, U.S, Schuetz, A.K, Shirani, H, Saban, D, Nuvolone, M, Huang, D.H, Li, B, Ballmer, B, Aslund, A.K.O, Mason, J.J, Rushing, E, Budka, H, Hammarstrom, P, Bockmann, A, Caflisch, A, Meier, B.H, Nilsson, P.K.R, Hornemann, S, Aguzzi, A. | 登録日 | 2014-09-16 | 公開日 | 2017-02-01 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure-based drug design identifies polythiophenes as antiprion compounds. Sci Transl Med, 7, 2015
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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
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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
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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
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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
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4PCI
| Crystal Structure of the first bromodomain of BRD4 in complex with B16 | 分子名称: | (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | 著者 | Dong, J, Caflisch, A. | 登録日 | 2014-04-15 | 公開日 | 2014-05-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorg.Med.Chem.Lett., 24, 2014
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4D49
| Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition. | 分子名称: | ARGININE, ARMADILLO REPEAT PROTEIN ARM00027, POLY ARG DECAPEPTIDE | 著者 | Reichen, C, Forzani, C, Zhou, T, Parmeggiani, F, Fleishman, S.J, Mittl, P.R.E, Madhurantakam, C, Honegger, A, Ewald, C, Zerbe, O, Baker, D, Caflisch, A, Pluckthun, A. | 登録日 | 2014-10-27 | 公開日 | 2016-01-13 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition. J.Mol.Biol., 428, 2016
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4D4E
| Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition. | 分子名称: | ARMADILLO REPEAT PROTEIN ARM00016, GLYCEROL | 著者 | Reichen, C, Forzani, C, Zhou, T, Parmeggiani, F, Fleishman, S.J, Mittl, P.R.E, Madhurantakam, C, Honegger, A, Ewald, C, Zerbe, O, Baker, D, Caflisch, A, Pluckthun, A. | 登録日 | 2014-10-28 | 公開日 | 2016-01-13 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition. J.Mol.Biol., 428, 2016
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5O4S
| Crystal structure of the human BRPF1 bromodomain in complex with BZ135 | 分子名称: | NITRATE ION, Peregrin, ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide | 著者 | Zhu, J, Caflisch, A. | 登録日 | 2017-05-30 | 公開日 | 2018-06-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem, 155, 2018
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5O4T
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5O5F
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5O5H
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8BS4
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8BS6
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8BS5
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