Applying internal coordinate mechanics to model the interactions between 8R-lipoxygenase and its substrate.

ABSTRACT:

Background

Lipoxygenases (LOX) play pivotal roles in the biosynthesis of leukotrienes and other biologically active potent signalling compounds. Developing inhibitors for LOX is of high interest to researchers. Modelling the interactions between LOX and its substrate arachidonic acid is critical for developing LOX specific inhibitors. Currently, there are no LOX-substrate structures. Recently, the structure of a coral LOX, 8R-LOX, which is 41% sequence identical to the human 5-LOX was solved to 1.85Å resolution. This structure provides a foundation for modelling enzyme-substrate interactions.

Methods

In this research, we applied a computational method, Internal Coordinate Mechanics (ICM), to model the interactions between 8R-LOX and its substrate arachidonic acid. Docking ar

SUBMITTER: Bai S 

PROVIDER: S-EPMC3026367 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature