9F77
 
 | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 27-TND19 | Descriptor: | 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 | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2024-05-03 | Release date: | 2025-05-14 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Unusual backfolded binding poses of BAZ2A bromodomain binders To Be Published
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7BIK
 
 | Crystal structure of YTHDF2 in complex with m6Am | Descriptor: | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol, GLYCEROL, SULFATE ION, ... | Authors: | Wang, X, Caflisch, A. | Deposit date: | 2021-01-12 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of YTHDF2 in complex with m6Am To Be Published
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7BLD
 
 | BAZ2A bromodomain in complex with compound UZH23 | Descriptor: | 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 | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2025-03-26 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Reevaluation of bromodomain ligands targeting BAZ2A. Protein Sci., 32, 2023
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7BLA
 
 | BAZ2A bromodomain in complex with TP-238 chemical probe | Descriptor: | 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 | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2025-03-26 | Method: | X-RAY DIFFRACTION (1.086 Å) | Cite: | Reevaluation of bromodomain ligands targeting BAZ2A. Protein Sci., 32, 2023
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7BLB
 
 | BAZ2A bromodomain in complex with GSK4027 chemical probe | Descriptor: | 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2025-03-26 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Reevaluation of bromodomain ligands targeting BAZ2A. Protein Sci., 32, 2023
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7BL9
 
 | BAZ2A bromodomain in complex with GSK2801 chemical probe | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2025-03-26 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Reevaluation of bromodomain ligands targeting BAZ2A. Protein Sci., 32, 2023
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5HCL
 
 | Crystal Structure of the first bromodomain of BRD4 in complex with DMA | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N},~{N}-dimethylethanamide | Authors: | Dong, J, Weber, F.E, Caflisch, A. | Deposit date: | 2016-01-04 | Release date: | 2017-01-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment. Sci Rep, 7, 2017
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4D49
 
 | Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition. | Descriptor: | ARGININE, ARMADILLO REPEAT PROTEIN ARM00027, POLY ARG DECAPEPTIDE | Authors: | 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. | Deposit date: | 2014-10-27 | Release date: | 2016-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 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. | Descriptor: | ARMADILLO REPEAT PROTEIN ARM00016, GLYCEROL | Authors: | 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. | Deposit date: | 2014-10-28 | Release date: | 2016-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition. J.Mol.Biol., 428, 2016
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7B7G
 
 | BAZ2A bromodomain in complex with compounds MS04 and B11 | Descriptor: | 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine, 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | Deposit date: | 2020-12-10 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.428 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7B82
 
 | BAZ2A bromodomain in complex with triazole compound MS04-TN03 | Descriptor: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | Deposit date: | 2020-12-12 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7B7I
 
 | BAZ2A bromodomain in complex with triazole compound MS04-TN02 | Descriptor: | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | Deposit date: | 2020-12-10 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7B7B
 
 | BAZ2A bromodomain in complex with triazole compound MS04 | Descriptor: | 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | Deposit date: | 2020-12-10 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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4G2F
 
 | Human EphA3 kinase domain in complex with compound 7 | Descriptor: | 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one, EPH receptor A3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2012-07-12 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | 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 | Descriptor: | 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2012-08-10 | Release date: | 2013-01-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.898 Å) | Cite: | 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 | Descriptor: | 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2012-08-10 | Release date: | 2013-01-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | 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 | Descriptor: | 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 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2012-08-10 | Release date: | 2013-01-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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4TQN
 
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8PWA
 
 | Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA4) | Descriptor: | (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, ... | Authors: | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | Deposit date: | 2023-07-19 | Release date: | 2023-11-08 | Last modified: | 2024-11-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The catalytic mechanism of the RNA methyltransferase METTL3. Elife, 12, 2024
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8PW8
 
 | Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA2) | Descriptor: | (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, ... | Authors: | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | Deposit date: | 2023-07-19 | Release date: | 2023-11-08 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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) | Descriptor: | (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, ... | Authors: | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | Deposit date: | 2023-07-19 | Release date: | 2023-11-08 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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) | Descriptor: | (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, ... | Authors: | Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A. | Deposit date: | 2023-07-19 | Release date: | 2023-11-08 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The catalytic mechanism of the RNA methyltransferase METTL3. Elife, 12, 2024
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7Z7F
 
 | Crystal structure of YTHDF2 with compound YLI_DC1_005 | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | Authors: | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | Deposit date: | 2022-03-15 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
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7Z7B
 
 | Crystal structure of YTHDF2 with compound YLI_DC1_003 | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | Authors: | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | Deposit date: | 2022-03-15 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
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7Z54
 
 | Crystal structure of YTHDF2 with compound YLI_DC1_006 | Descriptor: | 9-cyclopropyl-~{N}-methyl-purin-6-amine, CHLORIDE ION, GLYCEROL, ... | Authors: | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | Deposit date: | 2022-03-07 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
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