Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling
5 years ago

CoNSEnsX+ Webserver for the Analysis of Protein Structural Ensembles Reflecting Experimentally Determined Internal Dynamics

CoNSEnsX+ Webserver for the Analysis of Protein Structural Ensembles Reflecting Experimentally Determined Internal Dynamics
Zoltán Gáspári, Bertalan Kovács, Dániel Dudola
Ensemble-based models of protein structure and dynamics reflecting experimental parameters are increasingly used to obtain deeper understanding of the role of dynamics in protein function. Such ensembles differ substantially from those routinely deposited in the PDB and, consequently, require specialized validation and analysis methodology. Here we describe our completely rewritten online validation tool, CoNSEnsX+, that offers a standardized way to assess the correspondence of such ensembles to experimental NMR parameters. The server provides a novel selection feature allowing a user-selectable set and weights of different parameters to be considered. This also offers an approximation of potential overfitting, namely, whether the number of conformers necessary to reflect experimental parameters can be reduced in the ensemble provided. The CoNSEnsX+ webserver is available at consensx.itk.ppke.hu. The corresponding Python source code is freely available on GitHub (github.com/PPKE-Bioinf/consensx.itk.ppke.hu).

Publisher URL: http://dx.doi.org/10.1021/acs.jcim.7b00066

DOI: 10.1021/acs.jcim.7b00066

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