Intrinsic K-Ras dynamics: A novel molecular dynamics data analysis method shows causality between residue pair motions.

ABSTRACT: K-Ras is the most frequently mutated oncogene in human cancers, but there are still no drugs that directly target it in the clinic. Recent studies utilizing dynamics information show promising results for selectively targeting mutant K-Ras. However, despite extensive characterization, the mechanisms by which K-Ras residue fluctuations transfer allosteric regulatory information remain unknown. Understanding the direction of information flow can provide new mechanistic insights for K-Ras targeting. Here, we present a novel approach -conditional time-delayed correlations (CTC) - using the motions of all residue pairs of a protein to predict directionality in the allosteric regulation of the protein fluctuations. Analyzing nucleotide-dependent intrinsic K-Ras motions with the new approach yiel

SUBMITTER: Vatansever S 

PROVIDER: S-EPMC5109477 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature