5W55
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7FVD
| PanDDA analysis group deposition -- PHIP in complex with Z1424453050 | Descriptor: | 4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | Deposit date: | 2023-03-09 | Release date: | 2023-03-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | PanDDA analysis group deposition To Be Published
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7L9G
| Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536 | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2, ... | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | Deposit date: | 2021-01-04 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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4O71
| Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL | Descriptor: | 1,2-ETHANEDIOL, 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE, Bromodomain-containing protein 4 | Authors: | Zhu, J.-Y, Ember, S.W, Watts, C, Schonbrunn, E. | Deposit date: | 2013-12-24 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors. Acs Chem.Biol., 9, 2014
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5RKL
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1545196403 | Descriptor: | 2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5A5S
| NN-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-5-methoxypyridin-3-yl-3- methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one | Descriptor: | 1,2-ETHANEDIOL, 5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2015-06-20 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors. J.Med.Chem., 58, 2015
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5S9A
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2021-01-22 | Release date: | 2021-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures To Be Published
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8RU5
| ATPase family AAA domain containing 2 with crystallization epitope mutations V1022R:Q1027E | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2 | Authors: | Fairhead, M, Strain-Damerell, C, Ye, M, Mackinnon, S.R, Pinkas, D, MacLean, E.M, Koekemoer, L, Damerell, D, Krojer, T, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W, Burgess-Brown, N, Marsden, B, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2024-01-30 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | A fast, parallel method for efficiently exploring crystallization behaviour of large numbers of protein variants To Be Published
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3S92
| Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1 | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 3 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-05-31 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1 To be Published
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3UVW
| Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K5acK8ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Histone H4 | Authors: | Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-11-30 | Release date: | 2012-01-18 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.), 149, 2012
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4UYD
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ... | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2014-08-30 | Release date: | 2014-09-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 5, 2014
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7C4I
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7ZFV
| BRD4 in complex with PepLite-Ala | Descriptor: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.37 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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5RJS
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z285642082 | Descriptor: | N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5ENF
| Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with fragment-4 N10142 (SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile, PH-interacting protein | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Amin, J, Szykowska, A, Burgess-Brown, N, Spencer, J, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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5RKR
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1432018343 | Descriptor: | (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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4QR3
| Brd4 Bromodomain 1 complex with its novel inhibitors | Descriptor: | Bromodomain-containing protein 4, N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | Deposit date: | 2014-06-30 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.374 Å) | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization J.Med.Chem., 58, 2015
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7FVB
| PanDDA analysis group deposition -- PHIP in complex with Z6617539657 | Descriptor: | N-(2-aminoethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | Deposit date: | 2023-03-09 | Release date: | 2023-03-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | PanDDA analysis group deposition To Be Published
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6UVJ
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6SE4
| Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor | Descriptor: | (+)-JD1, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Krojer, T, Hassell-Hart, S, Picaud, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Spencer, J, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2019-07-29 | Release date: | 2019-08-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor To Be Published
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7RJO
| Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with hnRNPK | Descriptor: | ACETATE ION, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Fedorov, E, Islam, K, Ghosh, A. | Deposit date: | 2021-07-21 | Release date: | 2022-08-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization Biorxiv, 2021
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5KTU
| Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | Descriptor: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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5PSK
| PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 128) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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5M39
| Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 | Descriptor: | 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | Authors: | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | Deposit date: | 2016-10-14 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design. J. Med. Chem., 60, 2017
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6CW0
| Crystal structure of Cryptosporidium parvum bromodomain cgd2_2690 | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Cgd2_2690 protein, GLYCEROL, ... | Authors: | Dong, A, Lin, L, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-29 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Crystal structure of Cryptosporidium parvum bromodomain cgd2_2690 to be published
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