1HUC
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4OVO
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3OVO
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7ZJQ
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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: | 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, Cyclin-dependent kinase 8, ... | Authors: | Musil, D, Blagg, J, Wienke, D. | Deposit date: | 2015-05-26 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | 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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7OCV
| Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J.Med.Chem., 64, 2021
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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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9FZA
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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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6TXZ
| FAB PART OF M6903 IN COMPLEX WITH HUMAN TIM3 | Descriptor: | Fab H, Fab L, Hepatitis A virus cellular receptor 2 | Authors: | Musil, D, Sood, V. | Deposit date: | 2020-01-15 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Identification and characterization of M6903, an antagonistic anti-TIM-3 monoclonal antibody. Oncoimmunology, 9, 2020
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8BJU
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8BJT
| Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | Authors: | Musil, D, Liu-Bujalski, L. | Deposit date: | 2022-11-06 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.188 Å) | Cite: | Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression. Acs Med.Chem.Lett., 14, 2023
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4KAB
| FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole | Descriptor: | 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole, Focal adhesion kinase 1 | Authors: | Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V. | Deposit date: | 2013-04-22 | Release date: | 2013-09-11 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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7AWE
| HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Musil, D, Klein, M. | Deposit date: | 2020-11-06 | Release date: | 2021-06-09 | Last modified: | 2021-08-11 | Method: | X-RAY DIFFRACTION (2.288 Å) | Cite: | M3258 Is a Selective Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i) Delivering Efficacy in Multiple Myeloma Models. Mol.Cancer Ther., 20, 2021
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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-C, Cyclin-dependent kinase 8, FORMIC ACID, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2016-02-15 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | 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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6HHR
| Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione | Descriptor: | 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehman, M, Eggenweiler, H.-M. | Deposit date: | 2018-08-29 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. J.Chem.Inf.Model., 59, 2019
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7B12
| HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid | Descriptor: | ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ... | Authors: | Musil, D, Klein, M, Crosignani, S. | Deposit date: | 2020-11-23 | Release date: | 2021-12-01 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i). J.Med.Chem., 64, 2021
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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: | (3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone, 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 (2.65 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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6QXU
| Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one | Descriptor: | 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, BETA-MERCAPTOETHANOL, Poly [ADP-ribose] polymerase tankyrase-1, ... | Authors: | Musil, D, Lehmann, D, Buchstaller, H.-P. | Deposit date: | 2019-03-08 | Release date: | 2019-08-14 | Last modified: | 2024-05-01 | 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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8CK3
| STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Lehmannn, M, Diehl, L. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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8CK8
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8CK4
| STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Musil, D. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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6QEG
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide | Descriptor: | (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QEI
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide | Descriptor: | 1,2-ETHANEDIOL, 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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