A New Method for Determining Structure Ensemble: Application to a RNA Binding Di-Domain Protein.

ABSTRACT: Structure ensemble determination is the basis of understanding the structure-function relationship of a multidomain protein with weak domain-domain interactions. Paramagnetic relaxation enhancement has been proven a powerful tool in the study of structure ensembles, but there exist a number of challenges such as spin-label flexibility, domain dynamics, and overfitting. Here we propose a new (to our knowledge) method to describe structure ensembles using a minimal number of conformers. In this method, individual domains are considered rigid; the position of each spin-label conformer and the structure of each protein conformer are defined by three and six orthogonal parameters, respectively. First, the spin-label ensemble is determined by optimizing the positions and populations of spin-labe

SUBMITTER: Liu W 

PROVIDER: S-EPMC4939551 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature