6QXU | | HUMAN TNKS1 IN COMPLEX WITH 6,8-DIFLUORO-2-[4-(1-HYDROXY-1-METHYL-ETHYL)-PHENYL]-3H-QUINAZOLIN-4-ONE | | Descriptor: | Poly [ADP-ribose] polymerase tankyrase-1, BETA-MERCAPTOETHANOL, 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, ... | | Authors: | Musil, D., Lehmann, D., Buchstaller, H.-P. | | Deposit date: | 2019-03-08 | | Release date: | 2019-08-14 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 62, 2019
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6G89 | | THAUMATIN SOLVED BY NATIVE SAD FROM A DATASET COLLECTED IN 0.6 SECOND WITH JUNGFRAU DETECTOR | | Descriptor: | Thaumatin I, L(+)-TARTARIC ACID | | Authors: | Leonarski, F., Olieric, V., Vera, L., Redford, S., Wang, M. | | Deposit date: | 2018-04-08 | | Release date: | 2018-08-01 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (2.359 Å) | | Cite: | Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018
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6G8A | | LYSOZYME SOLVED BY NATIVE SAD FROM A DATASET COLLECTED IN 5 SECONDS AT 1 A WAVELENGTH WITH JUNGFRAU DETECTOR | | Descriptor: | Lysozyme C, CHLORIDE ION, SODIUM ION, ... | | Authors: | Leonarski, F., Olieric, V., Vera, L., Redford, S., Wang, M. | | Deposit date: | 2018-04-08 | | Release date: | 2018-08-01 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (1.143 Å) | | Cite: | Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018
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6G8B | | E. COLI AMINOPEPTIDASE N SOLVED BY NATIVE SAD FROM A DATASET COLLECTED IN 60 SECOND WITH JUNGFRAU DETECTOR | | Descriptor: | Aminopeptidase N, ZINC ION, SODIUM ION, ... | | Authors: | Leonarski, F., Olieric, V., Redford, S., Wang, M. | | Deposit date: | 2018-04-08 | | Release date: | 2018-08-01 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (2.374 Å) | | Cite: | Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018
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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: | Cyclin-dependent kinase 8, Cyclin-C, [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A., Czodrowski, P., Schiemann, K. | | Deposit date: | 2016-02-23 | | Release date: | 2016-12-21 | | 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: | Cyclin-dependent kinase 8, Cyclin-C, [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A., Czodrowski, P., Schiemann, K. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-21 | | 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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5IDP | | CDK8-CYCC IN COMPLEX WITH (3-AMINO-1H-INDAZOL-5-YL)-[(S)-2-(4-FLUORO-PHENYL)-PIPERIDIN-1-YL]-METHANONE | | Descriptor: | Cyclin-dependent kinase 8, Cyclin-C, (3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A., Czodrowski, P., Schiemann, K. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (2.65 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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5I5Z | | CDK8-CYCC IN COMPLEX WITH 8-(1-METHYL-2,2-DIOXO-2,3-DIHYDRO-1H-2L6-BENZO[C]ISOTHIAZOL-5-YL)-[1,6]NAPHTHYRIDINE-2-CARBOXYLIC ACID METHYLAMIDE | | Descriptor: | Cyclin-dependent kinase 8, Cyclin-C, N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A. | | Deposit date: | 2016-02-15 | | Release date: | 2016-04-13 | | Last modified: | 2016-07-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
Acs Med.Chem.Lett., 7, 2016
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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: | Cyclin-dependent kinase 8, Cyclin-C, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A. | | Deposit date: | 2015-12-20 | | Release date: | 2016-02-03 | | Last modified: | 2016-02-24 | | 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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5HBE | | CDK8-CYCC IN COMPLEX WITH 8-[3-CHLORO-5-(1-METHYL-2,2-DIOXO-2, 3-DIHYDRO-1H-2L6-BENZO[C]ISOTHIAZOL-5-YL)-PYRIDIN- 4-YL]-1-OXA-3,8-DIAZA-SPIRO[4.5]DECAN-2-ONE | | Descriptor: | Cyclin-dependent kinase 8, Cyclin-C, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2016-02-24 | | Method: | X-RAY DIFFRACTION (2.38 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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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: | Cyclin-dependent kinase 8, Cyclin-C, 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, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2016-02-24 | | 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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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: | Cyclin-dependent kinase 8, Cyclin-C, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, ... | | Authors: | Musil, D., Blagg, J., Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2016-02-24 | | 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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5BNJ | | CDK8/CYCC IN COMPLEX WITH 8-{3-CHLORO-5-[4-(1-METHYL-1H-PYRAZOL-4-YL)-PHENYL]-PYRIDIN- 4-YL}-2,8-DIAZA-SPIRO[4.5]DECAN-1-ONE | | Descriptor: | Cyclin-dependent kinase 8, Cyclin-C, 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one, ... | | Authors: | Musil, D., Blagg, J., Wienke, D. | | Deposit date: | 2015-05-26 | | Release date: | 2015-10-14 | | Last modified: | 2015-11-25 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease.
Nat.Chem.Biol., 11, 2015
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4HEO | |
3ZFN | | CRYSTAL STRUCTURE OF PRODUCT-LIKE, PROCESSED N-TERMINAL PROTEASE NPRO | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, CHLORIDE ION | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3ZFO | | CRYSTAL STRUCTURE OF SUBSTRATE-LIKE, UNPROCESSED N-TERMINAL PROTEASE NPRO MUTANT S169P | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, CHLORIDE ION, ... | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3ZFP | | CRYSTAL STRUCTURE OF PRODUCT-LIKE, PROCESSED N-TERMINAL PROTEASE NPRO WITH INTERNAL HIS-TAG | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, CHLORIDE ION | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3ZFQ | | CRYSTAL STRUCTURE OF PRODUCT-LIKE, PROCESSED N-TERMINAL PROTEASE NPRO WITH MERCURY | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, MERCURY (II) ION | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3ZFR | | CRYSTAL STRUCTURE OF PRODUCT-LIKE, PROCESSED N-TERMINAL PROTEASE NPRO WITH IRIDIUM | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, HYDROXIDE ION, ... | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3ZFT | | CRYSTAL STRUCTURE OF PRODUCT-LIKE, PROCESSED N-TERMINAL PROTEASE NPRO AT PH 3 | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, CHLORIDE ION | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3ZFU | | CRYSTAL STRUCTURE OF SUBSTRATE-LIKE, UNPROCESSED N-TERMINAL PROTEASE NPRO MUTANT S169P WITH SULPHATE | | Descriptor: | N-TERMINAL PROTEASE NPRO, MONOTHIOGLYCEROL, SULFATE ION | | Authors: | Zogg, T., Sponring, M., Schindler, S., Koll, M., Schneider, R., Brandstetter, H., Auer, B. | | Deposit date: | 2012-12-12 | | Release date: | 2013-05-15 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
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3TZ7 | | KINASE DOMAIN OF CSRC IN COMPLEX WITH RL103 | | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide | | Authors: | Gruetter, C., Richters, A., Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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3TZ8 | | KINASE DOMAIN OF CSRC IN COMPLEX WITH RL104 | | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide | | Authors: | Gruetter, C., Richters, A., Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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3TZ9 | | KINASE DOMAIN OF CSRC IN COMPLEX WITH RL130 | | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea | | Authors: | Gruetter, C., Richters, A., Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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3HUB | | HUMAN P38 MAP KINASE IN COMPLEX WITH SCIOS-469 | | Descriptor: | Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide | | Authors: | Gruetter, C., Simard, J.R., Rauh, D. | | Deposit date: | 2009-06-13 | | Release date: | 2010-03-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
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