Prediction of peptides binding to the PKA RIIalpha subunit using a hierarchical strategy.

ABSTRACT:

Motivation

Favorable interaction between the regulatory subunit of the cAMP-dependent protein kinase (PKA) and a peptide in A-kinase anchoring proteins (AKAPs) is critical for translocating PKA to the subcellular sites where the enzyme phosphorylates its substrates. It is very hard to identify AKAPs peptides binding to PKA due to the high sequence diversity of AKAPs.

Results

We propose a hierarchical and efficient approach, which combines molecular dynamics (MD) simulations, free energy calculations, virtual mutagenesis (VM) and bioinformatics analyses, to predict peptides binding to the PKA RIIα regulatory subunit in the human proteome systematically. Our approach successfully retrieved 15 out of 18 documented RIIα-binding peptides. Literature curation supported that many n

SUBMITTER: Hou T 

PROVIDER: S-EPMC3117377 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature