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Structure paper

TitleStructure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 9337-9349, Year 2016
Publish dateFeb 23, 2016 (structure data deposition date)
AuthorsCzodrowski, P. / Mallinger, A. / Wienke, D. / Esdar, C. / Poschke, O. / Busch, M. / Rohdich, F. / Eccles, S.A. / Ortiz-Ruiz, M.J. / Schneider, R. ...Czodrowski, P. / Mallinger, A. / Wienke, D. / Esdar, C. / Poschke, O. / Busch, M. / Rohdich, F. / Eccles, S.A. / Ortiz-Ruiz, M.J. / Schneider, R. / Raynaud, F.I. / Clarke, P.A. / Musil, D. / Schwarz, D. / Dale, T. / Urbahns, K. / Blagg, J. / Schiemann, K.
External linksJ. Med. Chem. / PubMed:27490956
MethodsX-ray diffraction
Resolution2.18 - 2.65 Å
Structure data

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-5idp:
CDK8-CYCC IN COMPLEX WITH (3-Amino-1H-indazol-5-yl)-[(S)-2-(4-fluoro-phenyl)-piperidin-1-yl]-methanone
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

ChemComp-69Z:
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-FMT:
FORMIC ACID

ChemComp-HOH:
WATER

ChemComp-6A7:
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone

ChemComp-6A6:
(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CDK8 KINASE / CYCLIN C

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