Evaluation and Selection of Dynamic Protein Structural Ensembles with CoNSEnsX.

Abstract

Understanding protein function at atomistic detail is not possible without accounting for the internal dynamics of these molecules. Ensemble-based models are based on the premise that single conformers cannot account for all experimental observations on the given molecule. Rather, a suitable set of structures, representing the internal dynamics of the protein at a given timescale, are necessary to achieve correspondence to measurements. CoNSEnsX+ is a service specifically designed for the investigation of such ensembles for compliance with NMR-derived parameters. In contrast to common structure evaluation tools, all parameters are treated as an average over the ensemble, if are not themselves an ensemble property like order parameters. CoNSEnsX+ is also capable of selecting a sub-ensemble with increased correspondence to a set of user-defined experimental parameters. CoNSEnsX+ is available as a web server at http://consensx.itk.ppke.hu , and the full Python source code is available on GitHub.