6Y4U
 
 | | Crystal structure of p38 in complex with SR65 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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4JQE
 | | Crystal structure of scCK2 alpha in complex with AMPPN | | Descriptor: | Casein kinase II subunit alpha, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Liu, H. | | Deposit date: | 2013-03-20 | | Release date: | 2014-03-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The multiple nucleotide-divalent cation binding modes of Saccharomyces cerevisiae CK2 alpha indicate a possible co-substrate hydrolysis product (ADP/GDP) release pathway.
Acta Crystallogr.,Sect.D, 70, 2014
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6AF7
 | | DJ-1 C106S unbound | | Descriptor: | CHLORIDE ION, PENTAETHYLENE GLYCOL, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6AFI
 | | DJ-1 with compound 11 | | Descriptor: | 1-ethylindole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6Y4X
 | | Crystal structure of p38 in complex with SR72 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6AF5
 | | DJ-1 after backsoaking | | Descriptor: | CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6AFG
 | | DJ-1 with compound 9 | | Descriptor: | 1-methylindole-2,3-dione, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6Y4V
 | | Crystal structure of p38 in complex with SR68 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6YJC
 | | Crystal structure of p38alpha in complex with SR154 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-02 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.74100935 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6AFH
 | | DJ-1 with compound 10 | | Descriptor: | 1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6Y6V
 | | p38a bound with MCP-81 | | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-27 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6AFA
 | | DJ-1 with isatin (low concentration) | | Descriptor: | CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6AFE
 | | DJ-1 with compound 7 | | Descriptor: | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6GWS
 | | Crystal structure of human PCNA in complex with three p15 peptides | | Descriptor: | PCNA-associated factor, Proliferating cell nuclear antigen | | Authors: | De March, M, Merino, N, Gonzalez-Magana, A, Romano-Moreno, M, Onesti, S, Blanco, F.J, De Biasio, A. | | Deposit date: | 2018-06-25 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | p15PAF binding to PCNA modulates the DNA sliding surface.
Nucleic Acids Res., 46, 2018
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6YK7
 | | Crystal structure of p38 in complex with SR43 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-05 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6Y4W
 | | Crystal structure of p38 in complex with SR69 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6AFB
 | | DJ-1 C106S incubated with isatin | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, ISATIN, ... | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6AFL
 | | DJ-1 with compound 15 | | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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4JR7
 | | Crystal structure of scCK2 alpha in complex with GMPPNP | | Descriptor: | Casein kinase II subunit alpha, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Liu, H. | | Deposit date: | 2013-03-21 | | Release date: | 2014-03-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The multiple nucleotide-divalent cation binding modes of Saccharomyces cerevisiae CK2 alpha indicate a possible co-substrate hydrolysis product (ADP/GDP) release pathway.
Acta Crystallogr.,Sect.D, 70, 2014
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3ZKJ
 | | Crystal Structure of Ankyrin Repeat and Socs Box-Containing Protein 9 (Asb9) in Complex with Elonginb and Elonginc | | Descriptor: | 1,2-ETHANEDIOL, ANKYRIN REPEAT AND SOCS BOX PROTEIN 9, CHLORIDE ION, ... | | Authors: | Muniz, J.R.C, Guo, K, Zhang, Y, Ayinampudi, V, Savitsky, P, Keates, T, Filippakopoulos, P, Vollmar, M, Yue, W.W, Krojer, T, Ugochukwu, E, von Delft, F, Knapp, S, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2013-01-23 | | Release date: | 2013-01-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Molecular Architecture of the Ankyrin Socs Box Family of Cul5-Dependent E3 Ubiquitin Ligases
J.Mol.Biol., 425, 2013
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6AFC
 | | DJ-1 with compound 4 | | Descriptor: | 5-fluoranyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6AFD
 | | DJ-1 with compound 6 | | Descriptor: | 7-methyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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7WZS
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6AF9
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6AFJ
 | | DJ-1 with compound 13 | | Descriptor: | CHLORIDE ION, Protein/nucleic acid deglycase DJ-1, butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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