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Structure paper

TitleOptimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 333-346, Year 2015
Publish dateSep 9, 2014 (structure data deposition date)
AuthorsGeorge, D.M. / Breinlinger, E.C. / Argiriadi, M.A. / Zhang, Y. / Wang, J. / Bansal-Pakala, P. / Duignan, D.B. / Honore, P. / Lang, Q. / Mittelstadt, S. ...George, D.M. / Breinlinger, E.C. / Argiriadi, M.A. / Zhang, Y. / Wang, J. / Bansal-Pakala, P. / Duignan, D.B. / Honore, P. / Lang, Q. / Mittelstadt, S. / Rundell, L. / Schwartz, A. / Sun, J. / Edmunds, J.J.
External linksJ. Med. Chem. / PubMed:25254961
MethodsX-ray diffraction
Resolution2.61 - 2.63 Å
Structure data

PDB-4ra4:
Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)
Method: X-RAY DIFFRACTION / Resolution: 2.63 Å

PDB-4ra5:
Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-3KZ:
(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

ChemComp-HOH:
WATER

ChemComp-3L0:
(1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

ChemComp-NA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTransferase/transferase inhibitor / Kinase domain / Transferase-transferase inhibitor complex / PKC THETA KINASE / PROTEROS BIOSTRUCTURES GMBH

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