3ZRF
 
 | | pVHL54-213-EloB-EloC complex_apo | | Descriptor: | TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, VON HIPPEL-LINDAU DISEASE TUMOR SUPPRESSOR, | | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | | Deposit date: | 2011-06-16 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction
J.Am.Chem.Soc., 134, 2012
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5HBJ
 | | CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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6Y0A
 | | CRYSTAL STRUCTURE OF CDK8-CycC IN COMPLEX WITH BI00690300 | | Descriptor: | 1,2-ETHANEDIOL, 6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide, Cyclin-C, ... | | Authors: | Bader, G, Boettcher, J. | | Deposit date: | 2020-02-07 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Human Cyclin-Dependent Kinase8/Cyclinc In Complex With Ligand 30180596
To Be Published
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5HBH
 | | CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide | | Descriptor: | 1,2-ETHANEDIOL, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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6SLG
 | | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | | Authors: | Breed, J, Phillips, C. | | Deposit date: | 2019-08-19 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
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6Q7T
 | | ERK2 mini-fragment binding | | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAH
 | | ERK2 mini-fragment binding | | Descriptor: | 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q7S
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6RFP
 | | ERK2 MAP kinase with mutations at Helix-G | | Descriptor: | Mitogen-activated protein kinase 1 | | Authors: | Livnah, O, Eitan-Wexler, M. | | Deposit date: | 2019-04-16 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop.
J.Biol.Chem., 295, 2020
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6RQ4
 | | Inhibitor of ERK2 | | Descriptor: | 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M. | | Deposit date: | 2019-05-15 | | Release date: | 2019-12-04 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Dual-Mechanism ERK1/2 Inhibitors Exploit a Distinct Binding Mode to Block Phosphorylation and Nuclear Accumulation of ERK1/2.
Mol.Cancer Ther., 19, 2020
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5FGK
 | | CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-20 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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3UVP
 | | Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone | | Descriptor: | Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, octyl beta-D-glucopyranoside | | Authors: | Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-11-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors.
J.Med.Chem., 55, 2012
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3C5U
 | | P38 ALPHA map kinase complexed with a benzothiazole based inhibitor | | Descriptor: | 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine, Mitogen-activated protein kinase 14 | | Authors: | Sack, J.S. | | Deposit date: | 2008-02-01 | | Release date: | 2008-03-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Benzothiazole based inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 18, 2008
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3ZRC
 | | pVHL54-213-EloB-EloC complex (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE bound | | Descriptor: | (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ... | | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | | Deposit date: | 2011-06-15 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction
J.Am.Chem.Soc., 134, 2012
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7Y5O
 | | Crystal structure of human CAF-1 core complex in spacegroup P21 | | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, GLYCEROL, ... | | Authors: | Liu, C.P, Wang, M.Z, Xu, R.M. | | Deposit date: | 2022-06-17 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.57 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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7Y5L
 | | Crystal structure of human CAF-1 core complex in spacegroup C2 | | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, GLYCEROL, ... | | Authors: | Liu, C.P, Wang, M.Z, Xu, R.M. | | Deposit date: | 2022-06-17 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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5HNB
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5ICP
 | | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | | Deposit date: | 2016-02-23 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
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5IDN
 | | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-methanone | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
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3DT1
 | | P38 Complexed with a quinazoline inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide | | Authors: | Herberich, B, Syed, R, Li, V, Tasker, A.S. | | Deposit date: | 2008-07-14 | | Release date: | 2008-10-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold.
J.Med.Chem., 51, 2008
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3U8W
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor | | Descriptor: | 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Mohr, C, Jordan, S. | | Deposit date: | 2011-10-17 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of triazolopyridazinones as potent p38alpha inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4H9S
 | | Complex structure 6 of DAXX/H3.3(sub7)/H4 | | Descriptor: | Death domain-associated protein 6, Histone H3.3, Histone H4, ... | | Authors: | Elsasser, S.J, Huang, H, Lewis, P.W, Chin, J.W, Allis, D.C, Patel, D.J. | | Deposit date: | 2012-09-24 | | Release date: | 2012-10-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | DAXX chaperone envelops an H3.3/H4 dimer dictating H3.3-specific read out
To be Published
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5WDC
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9e (SRI-29843) | | Descriptor: | 2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-07-04 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
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5WE7
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5WCS
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