7Q3F
 
 | | Bromodomain-containing 4 BD1 in complex with the inhibitor CRCM5484 | | Descriptor: | 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Carrasco, K, Betzi, S, Morelli, X. | | Deposit date: | 2021-10-27 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation
J.Med.Chem., 65, 2022
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7Q5O
 | | Bromodomain-containing 2 BD2 in complex with the inhibitor CRCM5484 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Carrasco, K, Betzi, S, Morelli, X. | | Deposit date: | 2021-11-04 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.519 Å) | | Cite: | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation
J.Med.Chem., 65, 2022
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6LU5
 | | Crystal structure of BPTF-BRD with ligand DCBPin5 bound | | Descriptor: | 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | | Deposit date: | 2020-01-25 | | Release date: | 2021-04-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.86527729 Å) | | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
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6LU6
 | | Crystal structure of BPTF-BRD with ligand DCBPin5-2 bound | | Descriptor: | 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | | Deposit date: | 2020-01-26 | | Release date: | 2021-04-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.970063 Å) | | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
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6MH7
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
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6MOA
 | | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | | Descriptor: | 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, Bromodomain-containing protein 2, GLYCEROL | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO7
 | | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | | Descriptor: | Bromodomain-containing protein 2, N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MH1
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
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7PPX
 | | ATAD2 in complex with FragLite3 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,2-oxazole, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Wood, D.J, Ng, Y.M, Heath, R, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7PX5
 | | ATAD2 in complex with 1-Methyl-2-quinolone | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Martin, M.P, Noble, M.E.N. | | Deposit date: | 2021-10-07 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Exiting the tunnel of uncertainty: crystal soak to validated hit.
Acta Crystallogr D Struct Biol, 78, 2022
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7Q6U
 | | Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6) | | Descriptor: | (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6T
 | | Crystal structure of the bromodomain of ATAD2 with AZ13824374 | | Descriptor: | (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6W
 | | Crystal structure of the bromodomain of ATAD2 with triazolopyridazine (cpd 22) | | Descriptor: | (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6V
 | | Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14) | | Descriptor: | (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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6MR4
 | | Crystal structure of the Sth1 bromodomain from S.cerevisiae | | Descriptor: | Nuclear protein STH1/NPS1 | | Authors: | Seo, H.S, Hashimoto, H, Krolak, A, Debler, E.W, Blus, B.J. | | Deposit date: | 2018-10-11 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Substrate Affinity and Specificity of the ScSth1p Bromodomain Are Fine-Tuned for Versatile Histone Recognition.
Structure, 27, 2019
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6MO8
 | | N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor | | Descriptor: | 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline, Bromodomain-containing protein 2, SULFATE ION | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MNL
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6NEY
 | | Crystal structure of TcBDF5, a bromodomain containing protein from Trypanosoma cruzi | | Descriptor: | Uncharacterized protein | | Authors: | Loppnau, P, Dong, A, Tempel, W, Lin, Y.H, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Vedadi, M, Harding, R.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-18 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal structure of TcBDF5, a bromodomain containing protein from Trypanosoma cruzi
To Be Published
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6NEZ
 | | Trypanosoma brucei - BDF5, Tb427tmp.01.5000 A, solved with PF-CBP1 | | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole, UNKNOWN ATOM OR ION, Uncharacterized protein | | Authors: | Lin, Y.H, Dong, A, Tempel, W, McAuley, J, Loppnau, P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Vedadi, M, Harding, R.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-18 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Trypanosoma brucei - BDF5, Tb427tmp.01.5000 A, solved with PF-CBP1
to be published
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7QYV
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 109 | | Descriptor: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-29 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QYW
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 111 | | Descriptor: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-29 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QYT
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 80 | | Descriptor: | 3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-29 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QYU
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 88 | | Descriptor: | 2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-29 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QZB
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 98 | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-31 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7QVU
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative fragment 25 | | Descriptor: | 2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-23 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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