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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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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6TTV
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 3 (ASI_M3M_138) | | Descriptor: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-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: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
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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
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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: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
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6TTX
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ASI_M3M_051) | | Descriptor: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-(piperidin-4-ylmethyl)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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
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6TTP
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 1/Adenosine (DHU_M3M_023) | | Descriptor: | ACETATE ION, ADENOSINE, 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: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
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6TU1
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ASI_M3M_091) | | Descriptor: | (2~{R},3~{R},4~{R},5~{R})-2-[(6-aminopurin-9-yl)methyl]-5-azanyl-oxane-3,4-diol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-12-31 | | Release date: | 2020-03-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
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6YM8
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6ZD9
 | | Crystal structure of YTHDC1 apo purified using GST tag | | Descriptor: | DI(HYDROXYETHYL)ETHER, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Caflisch, A. | | Deposit date: | 2020-06-14 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 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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6ZD7
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6ZD4
 | | Crystal structure of YTHDC1 S378A mutant | | Descriptor: | SULFATE ION, YTH domain containing 1 | | Authors: | Bedi, R.K, Li, Y, Caflisch, A. | | Deposit date: | 2020-06-13 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 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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6ZCN
 | | Crystal structure of YTHDC1 with m6A | | Descriptor: | N6-METHYLADENOSINE-5'-MONOPHOSPHATE, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-06-11 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 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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9H36
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9H35
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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
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4TQN
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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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7BL8
 | | BAZ2A bromodomain in complex with the chemical probe BAZ2-ICR | | Descriptor: | 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile, 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 (2.5 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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