Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain.

ABSTRACT:

Background

The Elk-1 transcription factor is a member of a group of proteins called ternary complex factors, which serve as a paradigm for gene regulation in response to extracellular signals. Its deregulation has been linked to multiple human diseases including the development of tumours. The work herein aims to inform the design of potential peptidomimetic compounds that can inhibit the formation of the Elk-1 dimer, which is key to Elk-1 stability. We have conducted molecular dynamics simulations of the Elk-1 ETS domain followed by virtual screening.

Results

We show the ETS dimerisation site undergoes conformational reorganisation at the α1β1 loop. Through exhaustive screening of di- and tri-peptide libraries against a collection of ETS domain conformations representing th

SUBMITTER: Hussain A 

PROVIDER: S-EPMC3227621 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature