Phosphate transfer from inositol pyrophosphates InsP5PP and InsP4(PP)2: A semi-empirical investigation

A novel phosphate transfer process involving the non-enzymatic transfer of a phosphate group from inositol pyrophosphates to serine residues in proteins has been recently reported. Semi-empirical calculations at the PM3/SM5.2 level were undertaken to explore the effect of inositol pyrophosphate structure and overall charge on the thermodynamics of this phosphate transfer.

Graphical abstractPM3/SM5.2 semi-empirical calculations were used to calculate the free energy of phosphate transfer from InsP5PP and InsP4(PP)2 to methanol as a model system for non-enzymatic phosphorylation of protein residues by these intracellular pyrophosphates.Figure optionsDownload full-size imageDownload as PowerPoint slide