Trigonal Bipyramidal or Square Pyramidal Coordination Geometry? Investigating the Most Potent Geometry for Vanadium Phosphatase Inhibitors

Abstract

AbstractThe five‐coordinate geometry is an important factor in phosphoryl group transfer, particularly for phosphate ester hydrolysis. In the following review we analyze the five‐coordinate geometries for a range of VO4X coordination spheres with regard to their structure from the point of view of square pyramidal or trigonal bipyramidal geometries. The actual differences for the coordination environment of the reported small molecule structures are compared to the coordination environment of vanadate complexed to a protein tyrosine phosphatase (PTP) with four coordinating O atoms and one S atom. These considerations demonstrate that actual differences between the coordination environments are very small and presumably less critical than generally anticipated. This analysis suggests that it is a combination of structural and electronic properties leading to the perfect combination of reactivity and stability for the potent protein phosphatase inhibitor complex, thus confirming the fact that some other geometries have been reported.