Data-Driven Modeling and Analysis of Fatty Acid Desaturase in Plants

Fatty acids and their derivatives continue to garner attention as sustainable alternatives to petrochemically derived materials. Towards this goal, we examine the plant membrane-bound fatty acid desaturases (FADs) and develop an overview of their 3D structure and phylogenic relationships. Through this effort we developed two plant fatty acid desaturase homology models that we analyzed with substrate docking and molecular dynamics simulations to better understand the diiron binding pocket that is characteristic of these proteins. The comparison between the Omega6 and Delta12 homology models specifically in regards to the binding affinity as a function of carbon chain length indicates that there is a dip in binding affinity near the 18:2 carbon chain length but the rest maintain a rather consistent binding affinity throughout. Furthermore, MD analysis highlights the importance of regions within the cytosolic cap domain on the binding pocket. PACS: 0000, 1111 2000 MSC: 0000, 1111 ![Figure][1] Highlights ### Competing Interest Statement The authors have declared no competing interest. [1]: pending:yes