Molecular interactions of all possible regioisomers of synthetic myo-inositol phosphates with inositol 1,4,5-trisphosphate 3-kinase

Inositol 1,4,5-trisphosphate 3-kinase (IP3K) catalyzes the ATP-dependent phosphorylation of inositol 1,4,5-trisphosphate [Ins(1,4,5)P3] generating inositol 1,3,4,5-tetrakisphosphate [Ins(1,3,4,5)P4]. The inhibitory effects of all possible 38 regioisomers of inositol phosphates [InsPn] on the IP3K activity have been examined. The correlations between inhibitory potencies and their structural features allowed the assessment of the environment in the active site of IP3K, thus resulting in a proposed binding site model.