PLAYING CATCHUP: ADAPTING COMPUTER AIDED DRUG DESIGN TECHNIQUES TO AGRICULTURE

Phytophthora capsici is a devastating plant pathogen capable of decimating crops in as little as a week. A class of proteins ( termed RXLR effectors ) has been identified as being key for the pathogens ability to infect the host. These proteins are secreted from the pathogen and enter the host cell where they modify cell physiology. Recently several publications have been released that have provided three dimensional structures for these proteins. The ability of these proteins to bind to a specific type of lipid contained in the membrane of host cells as a possible method for entry has been reported, but what site(s) in the protein that are responsible for binding is still in debate. By using computational methods to simulate protein movement and interaction with lipids it is possible to help clear up which reported binding sites are indeed interacting with lipids and to provide molecular mechanisms by which these interactions are occurring. It is our hope that these simulations will also provide an avenue to test new chemical methods for pathogen control. Here we report on the current status of these modeling efforts and interpretations that are available.