4V0I
Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta
Summary for 4V0I
Entry DOI | 10.2210/pdb4v0i/pdb |
Descriptor | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM, 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE (3 entities in total) |
Functional Keywords | transferase, pi3k, kinase selectivity |
Biological source | MUS MUSCULUS (HOUSE MOUSE) |
Total number of polymer chains | 2 |
Total formula weight | 216356.13 |
Authors | Robinson, D.,Bertrand, T.,Carry, J.C.,Halley, F.,Karlsson, A.,Mathieu, M.,Minoux, H.,Perrin, M.A.,Robert, B.,Schio, L.,Sherman, W. (deposition date: 2014-09-16, release date: 2015-09-30, Last modification date: 2024-01-10) |
Primary citation | Robinson, D.,Bertrand, T.,Carry, J.,Halley, F.,Karlsson, A.,Mathieu, M.,Minoux, H.,Perrin, M.,Robert, B.,Schio, L.,Sherman, W. Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications. J.Chem.Inf.Model., 56:886-, 2016 Cited by PubMed: 27144736DOI: 10.1021/ACS.JCIM.5B00641 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.54 Å) |
Structure validation
Download full validation report