Ligand-induced changes in the binding sites of proteins.

TitleLigand-induced changes in the binding sites of proteins.
Publication TypeJournal Article
Year of Publication2002
AuthorsFradera, Xavier, de la Cruz Xavier, Silva Carlos H. T. P., Gelpí Josep-Lluis, Luque F J., and Orozco Modesto
Date Published2002 Jul
KeywordsAmino Acid Sequence, Binding Sites, Cluster Analysis, Databases, Ligands, Macromolecular Substances, Models, Molecular, Molecular Sequence Data, Nonparametric, Protein, Protein Binding, Protein Conformation, Proteins, Reproducibility of Results, Sensitivity and Specificity, Sequence Analysis, Statistical, Statistics, Structure-Activity Relationship

Classical molecular interaction potentials, in conjunction with other theoretical techniques, are used to analyze the dependence of the binding sites of representative proteins on the bound ligand. It is found that the ligand bound introduces in general small structural perturbations at the binding site of the protein. However, such small structural changes can lead to important alterations in the recognition pattern of the protein. The impact of these findings in docking procedures is discussed.