Estimating affinities of calcium ions to proteins

Abstract

Ca 2+-ions have a range of affinities to different proteins, depending on the various functions of these proteins. This makes the determination of Ca 2+-protein affinities an interesting subject for functional studies. We have investigated the performance of two methods - Fold-X and AutoDock vina - in the prediction of Ca 2+-protein affinities. Both methods, although based on different energy functions, showed virtually the same correlation with experimental affini-ties. Guided by insight from experiment, we further derived a simple linear model based on the solvent accessible surface of Ca 2+ that had practically the same performance in terms of absolute errors as the more complex docking methods. © 2010 Franke et al, publisher and licensee Dove Medical Press Ltd.