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: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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) | | 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: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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) | | 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: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5MME
 | | Crystal structure of CREBBP bromodomain complexd with US46C | | Descriptor: | CREB-binding protein, dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
|
|
7Z5M
 | | Crystal structure of YTHDF2 with compound YLI_DC1_008 | | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-09 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7YX6
 | | Crystal structure of YTHDF2 with compound YLI_DF_027 | | Descriptor: | 6-ethyl-1H-pyrimidine-2,4-dione, GLYCEROL, SULFATE ION, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-15 | | Release date: | 2022-02-23 | | 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
|
|
7YXE
 | | Crystal structure of YTHDF2 with compound ZA_143 | | Descriptor: | GLYCEROL, SODIUM ION, SULFATE ION, ... | | Authors: | Nai, F, Zalesak, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-15 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z26
 | | Crystal structure of YTHDF2 YTH domain in complex with m6A RNA | | Descriptor: | GLYCEROL, RNA (5'-R(P*(6MZ)P*CP*U)-3'), SULFATE ION, ... | | Authors: | Nai, F, Nachawati, R, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-03-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z4U
 | | Crystal structure of YTHDF2 with compound YLI_DF_028 | | Descriptor: | 6-cyclopropyl-3-methyl-1H-pyrimidine-2,4-dione, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-04 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7YWB
 | | Crystal structure of YTHDF2 in complex with N6-Methyladenine | | Descriptor: | CHLORIDE ION, GLYCEROL, N-METHYL-9H-PURIN-6-AMINE, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-12 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z8W
 | | Crystal structure of YTHDF2 with compound YLI_DC1_018 | | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-18 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z8P
 | | Crystal structure of YTHDF2 with compound ZA_166 | | Descriptor: | 3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, GLYCEROL, SULFATE ION, ... | | Authors: | Nai, F, Zalesak, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-18 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z92
 | | Crystal structure of YTHDF2 with compound YLI_DF_024 | | Descriptor: | 5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione, SULFATE ION, YTH domain-containing family protein 2 | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-19 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z93
 | | Crystal structure of YTHDF2 with compound YLI_DF_022 | | Descriptor: | 5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione, CHLORIDE ION, SULFATE ION, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-19 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
7Z8X
 | | Crystal structure of YTHDF2 with compound YLI_DC1_017 | | Descriptor: | 6-methoxy-1H-pyrimidine-2,4-dione, SULFATE ION, YTH domain-containing family protein 2 | | Authors: | Nachawati, R, Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-18 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
|
|
6TTW
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 4 (ASI_M3M_047) | | Descriptor: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-12-30 | | Release date: | 2020-03-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
|
|
6TTT
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 2 (ASI_M3M_140) | | Descriptor: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-12-30 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
|
|
4P4C
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-12 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | 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
|
|
