7BE5
| Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, 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 (1.8000524 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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4CZ5
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4CZ7
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4D1M
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3ZY0
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1DZV
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1DZU
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1DZY
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1DZZ
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1DZX
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1DZW
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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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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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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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9F1M
| First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 | Descriptor: | 1,2-ETHANEDIOL, 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, ... | Authors: | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2024-04-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.90001261 Å) | Cite: | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 to be published
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9F1L
| First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 35 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide | Authors: | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2024-04-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.30000627 Å) | Cite: | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 35 to be published
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9F1J
| First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide | Authors: | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2024-04-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.13003039 Å) | Cite: | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14 to be published
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9F1K
| First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide, Bromodomain-containing protein 4 | Authors: | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2024-04-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30 to be published
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9F1N
| First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 | Descriptor: | (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2024-04-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.71000016 Å) | Cite: | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 to be published
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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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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
| 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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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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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
| 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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