Exploring Post-Translational Modification with DFT
Virtual Inorganic Pedagogical Electronic Resource
This activity is designed to give students a deeper understanding of what post-translational modification does in a metalloenzyme using nitrile hydratase (NHase) as a model system. The metallo-active site of NHase contains a cobalt(III) center that is bound to an unusual coodination sphere containing bis-amidate, cysteinate, sulfenate (RSO-), and sulfinate (RSO2-) ligands. Using density functional theory calculations on a simple model of the coordination environment of the cobalt, students will carry out geometry optimizations on three compounds that have either a sulfide, sulfenate, or sulfinate ligand. The students will compare the partial atomic charges on sulfur in the three cases and compare them to their predicted atomic charges based on oxidation number.
Saha, Arpita, Karin Young, Lei Yang, Robert Holbrook, Sibrina Collins.
"Exploring Post-Translational Modification with DFT."
Virtual Inorganic Pedagogical Electronic Resource: The American Chemical Society and Division of Chemical Education, Inc.