A Structure-free Method for Quantifying Conformational Flexibility in proteins

作者：Burger Virginia M; Arenas Daniel J; Stultz Collin M^*

来源：Scientific Reports, 2016, 6(1): 29040.

DOI：10.1038/srep29040

All proteins sample a range of conformations at physiologic temperatures and this inherent flexibility enables them to carry out their prescribed functions. A comprehensive understanding of protein function therefore entails a characterization of protein flexibility. Here we describe a novel approach for quantifying a protein's flexibility in solution using small-angle X-ray scattering (SAXS) data. The method calculates an effective entropy that quantifies the diversity of radii of gyration that a protein can adopt in solution and does not require the explicit generation of structural ensembles to garner insights into protein flexibility. Application of this structure-free approach to over 200 experimental datasets demonstrates that the methodology can quantify a protein's disorder as well as the effects of ligand binding on protein flexibility. Such quantitative descriptions of protein flexibility form the basis of a rigorous taxonomy for the description and classification of protein structure.

• 出版日期2016-6-30
• 单位MIT; 河北医科大学