PREDICTION AND MODELLING OF LIGAND-BINDING SITES USING AN INTEGRATED VOXEL METHOD

摘要

The interaction between proteins and their binding agents take place on surfaces and involve factors such as chemical and shape complementarity. It was shown in past studies that protein-protein interactions involve flatter regions whereas protein-ligand bindings are associated with crevices. Many approaches have been implemented which focus on the identification of such sites using various measures. Here we present an integrated method based on the use of voxels and computer-vision in the search for ligand-binding areas. Each identified site is modeled and analysed in 2D with the corresponding residues listed out. We carried out our experiment on a set of 3 FK506-bound proteins and 2 heme-bound proteins and showed that the integrated method is capable of identifying correctly the sites of interest.