6EQ4
 
 | | MTH1 in complex with fragment 8 | | Descriptor: | 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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6EQ6
 | | MTH1 in complex with fragment 1 | | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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6EQ2
 | | MTH1 in complex with fragment 6 | | Descriptor: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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6EQ7
 | | MTH1 in complex with fragment 11 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine, SULFATE ION | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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6EQ3
 | | MTH1 in complex with fragment 9 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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6EQ5
 | | MTH1 in complex with fragment 4 | | Descriptor: | 1H-benzimidazol-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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6EPT
 | | The ATAD2 bromodomain in complex with compound 12 | | Descriptor: | (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide, (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, ... | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6EPJ
 | | The ATAD2 bromodomain in complex with compound 6 | | Descriptor: | (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-11 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6EPV
 | | The ATAD2 bromodomain in complex with compound 5 | | Descriptor: | (2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.793 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6EPX
 | | The ATAD2 bromodomain in complex with compound 3 | | Descriptor: | (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6EPU
 | | The ATAD2 bromodomain in complex with compound 2 | | Descriptor: | (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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7P88
 | | Crystal structure of YTHDC1 with compound YLI_DC1_002 | | Descriptor: | 2-chloranyl-~{N}-methyl-9~{H}-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 | | Authors: | Bedi, R.K, Li, Y, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-07-21 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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6YM2
 | | Crystal structure of YTHDC1 with compound ADO_AC_25 | | Descriptor: | SULFATE ION, YTHDC1, ~{N},9-dimethylpurin-6-amine | | Authors: | Bedi, R.K, Li, Y, Dolbois, A, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of YTHDC1 with compound ADO_AC_25
To Be Published
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7R5L
 | | Crystal structure of YTHDF2 with compound YLI_DC1_015 | | Descriptor: | 3,6-dimethyl-2~{H}-1,2,4-triazin-5-one, SULFATE ION, YTH domain-containing family protein 2 | | Authors: | Nachawati, R, Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-10 | | Release date: | 2022-03-02 | | 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
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7R5F
 | | Crystal structure of YTHDF2 with compound YLI_DF_012 | | Descriptor: | 5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione, CHLORIDE ION, SULFATE ION, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-10 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
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7R5W
 | | Crystal structure of YTHDF2 with compound YLI_DF_029 | | Descriptor: | 6-cyclopropyl-1H-pyrimidine-2,4-dione, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-02-11 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
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6YL0
 | | Crystal structure of YTHDC1 with compound T_96 | | Descriptor: | DI(HYDROXYETHYL)ETHER, SULFATE ION, YTHDC1, ... | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of YTHDC1 with compound T_96
To Be Published
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6YNN
 | | Crystal structure of YTHDC1 with compound DHU_DC1_135 | | Descriptor: | 6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1.
J Chem Theory Comput, 17, 2021
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6Y4G
 | | Crystal structure of the human METTL3-METTL14 complex bound to Sinefungin | | Descriptor: | ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, N6-adenosine-methyltransferase non-catalytic subunit, ... | | Authors: | Bedi, R.K, Omori, E, Caflisch, A. | | Deposit date: | 2020-02-20 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
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6YL8
 | | Crystal structure of YTHDC1 with compound DHU_DC1_011 | | Descriptor: | (2~{R},5~{S})-2-(2-chlorophenyl)-5-methyl-morpholine, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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7OGJ
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7PL1
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7QWY
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 61 | | Descriptor: | 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.443 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QYO
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 79 | | Descriptor: | 1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-28 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.983 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QZ4
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 87 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethyl-5-[2-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-30 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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