5KU3
| BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | Authors: | Murray, J.M, Huang, W. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.14 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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5KTX
| CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ... | Authors: | Murray, J.M, Noland, C. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.27 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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5KTW
| CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | Descriptor: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | Authors: | Murray, J.M, Boenig, G. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.087 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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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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5HLS
| Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-01-15 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials. J.Med.Chem., 59, 2016
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5HM0
| Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | Descriptor: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine, Bromodomain-containing protein 4 | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-01-15 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.395 Å) | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials. J.Med.Chem., 59, 2016
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6DF4
| TAF1-BD2 in complex with Cpd8 (6-(but-3-en-1-yl)-4-(3-(morpholine-4-carbonyl)phenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2018-05-14 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like. J. Med. Chem., 61, 2018
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6DF7
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4Z1S
| Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold | Descriptor: | 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | Authors: | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | Deposit date: | 2015-03-27 | Release date: | 2015-04-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains. Acs Med.Chem.Lett., 7, 2016
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4Z1Q
| Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold | Descriptor: | 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | Authors: | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | Deposit date: | 2015-03-27 | Release date: | 2015-04-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains. Acs Med.Chem.Lett., 7, 2016
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5I40
| BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-11 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.0402 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I29
| TAF1(2) bound to a pyrrolopyridone compound | Descriptor: | CALCIUM ION, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Tang, Y, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-08 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I88
| BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | Descriptor: | 1,2-ETHANEDIOL, 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 4, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I80
| BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4501 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I86
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174 | Descriptor: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I7Y
| BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4514 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I89
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I83
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I7X
| BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.1752 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I8G
| CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I1Q
| Second bromodomain of TAF1 bound to a pyrrolopyridone compound | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Tang, Y, Poy, F, Bellon, S.F. | Deposit date: | 2016-01-09 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I8B
| CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5218 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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6F2G
| Bacterial asc transporter crystal structure in open to in conformation | Descriptor: | Nanobody 74, Putative amino acid/polyamine transport protein, ZINC ION | Authors: | Fort, J, Errasti-Murugarren, E, Carpena, X, Palacin, M, Fita, I. | Deposit date: | 2017-11-24 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | L amino acid transporter structure and molecular bases for the asymmetry of substrate interaction. Nat Commun, 10, 2019
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6F2W
| Bacterial asc transporter crystal structure in open to in conformation | Descriptor: | ALPHA-AMINOISOBUTYRIC ACID, Nanobody 74, Putative amino acid/polyamine transport protein, ... | Authors: | Fort, J, Errasti-Murugarren, E, Carpena, X, Palacin, M, Fita, I. | Deposit date: | 2017-11-27 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | L amino acid transporter structure and molecular bases for the asymmetry of substrate interaction. Nat Commun, 10, 2019
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6VI4
| Nanobody-Enabled Monitoring of Kappa Opioid Receptor States | Descriptor: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CHOLESTEROL, Kappa opioid receptor, ... | Authors: | Che, T, Roth, B.L. | Deposit date: | 2020-01-11 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Nanobody-enabled monitoring of kappa opioid receptor states. Nat Commun, 11, 2020
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