1DZU
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1DZX
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1DZW
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5O1B
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![BU of 5o1b by Molmil](/molmil-images/mine/5o1b) | p53 cancer mutant Y220C in complex with compound MB84 | Descriptor: | 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1C
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![BU of 5o1c by Molmil](/molmil-images/mine/5o1c) | p53 cancer mutant Y220C in complex with compound MB184 | Descriptor: | 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, ZINC ION | Authors: | Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1I
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![BU of 5o1i by Molmil](/molmil-images/mine/5o1i) | p53 cancer mutant Y220C in complex with compound MB710 | Descriptor: | 1,2-ETHANEDIOL, 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid, Cellular tumor antigen p53, ... | Authors: | Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1A
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![BU of 5o1a by Molmil](/molmil-images/mine/5o1a) | p53 cancer mutant Y220C in complex with compound MB240 | Descriptor: | Cellular tumor antigen p53, GLYCEROL, ZINC ION, ... | Authors: | Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1H
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![BU of 5o1h by Molmil](/molmil-images/mine/5o1h) | p53 cancer mutant Y220C in complex with compound MB539 | Descriptor: | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1G
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![BU of 5o1g by Molmil](/molmil-images/mine/5o1g) | p53 cancer mutant Y220C in complex with compound MB487 | Descriptor: | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1E
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![BU of 5o1e by Molmil](/molmil-images/mine/5o1e) | p53 cancer mutant Y220C im complex with compound MB577 | Descriptor: | 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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5O1F
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![BU of 5o1f by Molmil](/molmil-images/mine/5o1f) | p53 cancer mutant Y220C in complex with compound MB582 | Descriptor: | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, ZINC ION | Authors: | Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R. | Deposit date: | 2017-05-18 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem, 152, 2018
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2YBG
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![BU of 2ybg by Molmil](/molmil-images/mine/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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7Q8A
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![BU of 7q8a by Molmil](/molmil-images/mine/7q8a) | Crystal structure of tandem domain RRM1-2 of FUBP-interacting repressor (FIR) bound to FUSE ssDNA fragment | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(P*GP*T)-3'), Poly(U)-binding-splicing factor PUF60, ... | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-10 | Release date: | 2022-11-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of tandem domain RRM1-2 of FIR bound to FUSE ssDNA fragment To Be Published
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7PC6
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![BU of 7pc6 by Molmil](/molmil-images/mine/7pc6) | DNA-binding domain of a p53 homolog from the hydrothermal vent annelid Alvinella pompejana | Descriptor: | 1,2-ETHANEDIOL, DNA-binding domain, ZINC ION | Authors: | Balourdas, D.-I, Knapp, S, Soussi, T, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2021-08-03 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Evolutionary history of the p53 family DNA-binding domain: insights from an Alvinella pompejana homolog. Cell Death Dis, 13, 2022
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8BZJ
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![BU of 8bzj by Molmil](/molmil-images/mine/8bzj) | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-14 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.52 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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8BZI
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![BU of 8bzi by Molmil](/molmil-images/mine/8bzi) | Human MST3 (STK24) kinase in complex with inhibitor MR39 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-14 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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8CG7
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![BU of 8cg7 by Molmil](/molmil-images/mine/8cg7) | Structure of p53 cancer mutant Y220C with arylation at Cys182 and Cys277 | Descriptor: | 1,2-ETHANEDIOL, 5-iodanyl-2-methylsulfonyl-pyrimidine, Cellular tumor antigen p53, ... | Authors: | Balourdas, D.I, Pichon, M.M, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-02-03 | Release date: | 2023-12-13 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Reactivity Studies of 2-Sulfonylpyrimidines Allow Selective Protein Arylation. Bioconjug.Chem., 34, 2023
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8A31
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![BU of 8a31 by Molmil](/molmil-images/mine/8a31) | p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC694 | Descriptor: | 4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Balourdas, D.I, Stephenson Clarke, J.R, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-06-06 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of Nanomolar-Affinity Pharmacological Chaperones Stabilizing the Oncogenic p53 Mutant Y220C. Acs Pharmacol Transl Sci, 5, 2022
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8A32
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![BU of 8a32 by Molmil](/molmil-images/mine/8a32) | p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC769 | Descriptor: | 1,2-ETHANEDIOL, 4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid, Cellular tumor antigen p53, ... | Authors: | Balourdas, D.I, Stephenson Clarke, J.R, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-06-06 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of Nanomolar-Affinity Pharmacological Chaperones Stabilizing the Oncogenic p53 Mutant Y220C. Acs Pharmacol Transl Sci, 5, 2022
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8BI8
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![BU of 8bi8 by Molmil](/molmil-images/mine/8bi8) | Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase | Descriptor: | Nitric oxide synthase, brain | Authors: | Balboa, J.R, Ostergaard, S, Stromgaard, K, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-01 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Development of a Potent Cyclic Peptide Inhibitor of the nNOS/PSD-95 Interaction. J.Med.Chem., 66, 2023
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8BI9
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![BU of 8bi9 by Molmil](/molmil-images/mine/8bi9) | Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase (T112W/T116E variant) | Descriptor: | Nitric oxide synthase, brain, TERTIARY-BUTYL ALCOHOL | Authors: | Balboa, J.R, Ostergaard, S, Stromgaard, K, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-01 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Development of a Potent Cyclic Peptide Inhibitor of the nNOS/PSD-95 Interaction. J.Med.Chem., 66, 2023
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2X0W
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![BU of 2x0w by Molmil](/molmil-images/mine/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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2X0V
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![BU of 2x0v by Molmil](/molmil-images/mine/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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8P9G
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![BU of 8p9g by Molmil](/molmil-images/mine/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
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![BU of 8p9h by Molmil](/molmil-images/mine/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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