Assessing local structural perturbations in proteins

Protein structure research often deals with the comparison of two or more structures of the same protein, for instance when handling alternative structure models for the same protein, point mutants, molecule movements, structure predictions, etc. Often the difference between structures is small, restricted to a local neighborhood, and buried in structural "noise" due to trivial differences resulting from experimental artifacts. In such cases, whole-structure comparisons by means of structure superposition may be unsatisfactory and researchers have to perform a tedious process of manually superposing different segments individually and/or use different frames of reference, chosen roughly by educated guessing.

We have developed an algorithm to compare local structural differences between alternative structures of the same protein. We have implemented the algorithm through a computer program that performs the numerical evaluation and allows inspecting visually the results of the structure comparison. We have tested the algorithm on different kinds of model systems. Here we present the algorithm and some results to illustrate its characteristics.

This program may provide an insight into the local structural changes produced in a protein structure by different interactions or modifications. It is convenient for the general user and it can be applied to standard or specific tasks on protein structure research.