4WF1
 
 | | Crystal structure of the E. coli ribosome bound to negamycin. | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Olivier, N.B, Altman, R.B, Noeske, J, Basarab, G.S, Code, E, Ferguson, A.D, Gao, N, Huang, J, Juette, M.F, Livchak, S, Miller, M.D, Prince, D.B, Cate, J.H.D, Buurman, E.T, Blanchard, S.C. | | Deposit date: | 2014-09-11 | | Release date: | 2014-11-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Negamycin induces translational stalling and miscoding by binding to the small subunit head domain of the Escherichia coli ribosome.
Proc.Natl.Acad.Sci.USA, 111, 2014
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2YDW
 | | Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GW841819X | | Descriptor: | BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION | | Authors: | Chung, C, Delves, C, Woodward, R, Mirguet, O, Nicodeme, E. | | Deposit date: | 2011-03-24 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
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4BW4
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW1
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW3
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW2
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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3P5O
 | | Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2010-10-09 | | Release date: | 2010-11-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Suppression of inflammation by a synthetic histone mimic
Nature, 468, 2010
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6YVI
 | | EED in complex with a cyano-benzofuran | | Descriptor: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile, CALCIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2020-04-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Bioorg.Med.Chem.Lett., 39, 2021
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6YVJ
 | | EED in complex with a triazolopyrimidine | | Descriptor: | GLYCEROL, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2020-04-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Bioorg.Med.Chem.Lett., 39, 2021
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8QTG
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8QTH
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8QTJ
 | | Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.523 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8QTK
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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6EW8
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6EW6
 | | Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-11-03 | | Release date: | 2018-10-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
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6EW7
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7P3C
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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7P3G
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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7P3J
 | | EED in complex with compound 4 | | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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5N21
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, B-cell lymphoma 6 protein, CHLORIDE ION | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1Z
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand | | Descriptor: | B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1X
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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