Project 14200 (CPU, GRO_A7) to ADVANCED

[vithanin]

Project 14200 (CPU, GRO_A7) now in ADVANCED!

p14200
#atoms =22666
base-credit =170
k-factor =0.75
timeout =5d
deadline =7d
precision=mixed

This is a simulation of an Ebola viral protein VP35 - crucial for the virulence and replication of Ebola virus.
[Viral protein 35 (VP35) is a multifunctional protein that plays crucial roles in Ebola viral pathogenesis. The interferon inhibitory domain (IID) of VP35 has two distinct patches lined by basic amino acids - the first basic patch (FBP) binds to the ebola viral nucleoprotein (NP) and the central basic patch (CBP) binds to the double stranded RNA. These protein-protein and protein-dsRNA interactions are important for RNA replication and interferon inhibitory activity of VP35. The mutations of residues in these basic patches have been identified to greatly attenuate the viral growth. We are simulating the IID structure of VP35 to identify the cryptic pockets for small molecule binding that can disrupt the protein-protein and protein-dsRNA interactions made by VP35. The identification of such cryptic pockets will facilitate the development of new therapeutic molecules targeted against Ebola viral infection.
This project is managed by Neha Vithani at Washington University in St. Louis.]