8P9I
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9K
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9J
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9F
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9L
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9G
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9H
| Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8QLR
| Human MST3 (STK24) kinase in complex with inhibitor MR24 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLQ
| Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor | Authors: | Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3. J.Med.Chem., 67, 2024
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8QLT
| Human MST3 (STK24) kinase in complex with inhibitor MR30 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLS
| Human MST3 (STK24) kinase in complex with inhibitor MR26 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QWK
| Structure of p53 cancer mutant Y126C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, ZINC ION | Authors: | Markl, A.M, Balourdas, D.I, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWL
| Structure of p53 cancer mutant Y163C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, MALONATE ION, ... | Authors: | Balourdas, D.I, Markl, A.M, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWN
| Structure of p53 cancer mutant Y220C (hexagonal crystal form) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cellular tumor antigen p53, ... | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWO
| Structure of p53 cancer mutant Y234C | Descriptor: | Cellular tumor antigen p53, GLYCEROL, ZINC ION | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWP
| Structure of p53 cancer mutant Y236C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, L(+)-TARTARIC ACID, ... | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWM
| Structure of p53 cancer mutant Y205C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, L(+)-TARTARIC ACID, ... | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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2X0V
| STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO 4-(trifluoromethyl)benzene-1,2-diamine | Descriptor: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Basse, N, Kaar, J.L, Joerger, A.C, Fersht, A.R. | Deposit date: | 2009-12-17 | Release date: | 2010-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Toward the Rational Design of P53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant. Chem.Biol., 17, 2010
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2X0W
| STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO 5,6-dimethoxy- 2-methylbenzothiazole | Descriptor: | 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Kaar, J.L, Basse, N, Joerger, A.C, Fersht, A.R. | Deposit date: | 2009-12-17 | Release date: | 2010-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Toward the Rational Design of P53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant. Chem.Biol., 17, 2010
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7BCM
| The DDR1 Kinase Domain Bound To SR302 | Descriptor: | Epithelial discoidin domain-containing receptor 1, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Roehm, S, Joerger, A, Knapp, S. | Deposit date: | 2020-12-20 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BDQ
| MAPK14 bound with SR300 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BDO
| MAPK14 bound with SR302 | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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2YBG
| Structure of Lys120-acetylated p53 core domain | Descriptor: | CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Arbely, E, Allen, M.D, Joerger, A.C, Fersht, A.R. | Deposit date: | 2011-03-08 | Release date: | 2011-05-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Acetylation of Lysine 120 of P53 Endows DNA- Binding Specificity at Effective Physiological Salt Concentration. Proc.Natl.Acad.Sci.USA, 108, 2011
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2WZO
| The structure of the FYR domain | Descriptor: | GLYCEROL, TRANSFORMING GROWTH FACTOR BETA REGULATOR 1 | Authors: | Garcia-Alai, M.M, Allen, M.D, Joerger, A.C, Bycroft, M. | Deposit date: | 2009-12-01 | Release date: | 2010-05-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Structure of the Fyr Domain of Transforming Growth Factor Beta Regulator 1 (Tbrg1)(Pna) Protein Sci., 19, 2010
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7BE6
| Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 | Descriptor: | 1,2-ETHANEDIOL, 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide, Epithelial discoidin domain-containing receptor 1, ... | Authors: | Pinkas, D.M, Bufton, J.C, Roehm, S, Joerger, A.C, Knapp, S, Bullock, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.87081933 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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