Prediction of the Structure of G-Protein Coupled Receptors and of Bound Ligands with Applications for Drug Design

G protein-coupled receptors (GPCRs) mediate our sense of vision, smell, taste, and pain. They are also involved in cell recognition and communication processes, and hence have emerged as a prominent superfamily for drug targets. Unfortunately, the atomic-level structure is only available for rhodopsin family. We have recently developed first principles methods MembStruk and HierDock for predicting structures and functions of GPCRs. Here we report the application of those methods to prostanoid receptors and urotensin receptors. We obtain the binding sites consistent with available mutation data and optimize antagonists which have been confirmed experimentally.