Quantifying Allosteric Communication via Both Concerted Structural Changes and Conformational Disorder with CARDS.

ABSTRACT: Allosteric (i.e., long-range) communication within proteins is crucial for many biological processes, such as the activation of signaling cascades in response to specific stimuli. However, the physical basis for this communication remains unclear. Existing computational methods for identifying allostery focus on the role of concerted structural changes, but recent experimental work demonstrates that disorder is also an important factor. Here, we introduce the Correlation of All Rotameric and Dynamical States (CARDS) framework for quantifying correlations between both the structure and disorder of different regions of a protein. To quantify disorder, we draw inspiration from methods for quantifying "dynamic heterogeneity" from chemical physics to classify segments of a dihedral's time evolu

SUBMITTER: Singh S 

PROVIDER: S-EPMC5934993 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature