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TitleDifferential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 56, Page 886-, Year 2016
Publish dateSep 16, 2014 (structure data deposition date)
AuthorsRobinson, D. / Bertrand, T. / Carry, J. / Halley, F. / Karlsson, A. / Mathieu, M. / Minoux, H. / Perrin, M. / Robert, B. / Schio, L. / Sherman, W.
External linksJ. Chem. Inf. Model. / PubMed:27144736
MethodsX-ray diffraction
Resolution2.54 Å
Structure data

PDB-4v0i:
Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta
Method: X-RAY DIFFRACTION / Resolution: 2.54 Å

Chemicals

ChemComp-J82:
2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE

ChemComp-HOH:
WATER

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE / PI3K / KINASE SELECTIVITY

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