10.5452/MA-A8SS7
Holt, Melissa Christine; Stein, Adam J.
11-deoxy-PGE1 docked Human Prostanoid E2 Receptor Subtype 4 (hEP4)
modelarchive.org
2020
3D macromolecular model
2020-03-23
en
The EP4 prostanoid receptor is one of four GPCRs that mediate the diverse actions of prostaglandin E2 (PGE2). Novel selective EP4 receptor agonists would assist to further elucidate receptor sub-type function and promote development of therapeutics for bone healing, heart failure, and other receptor associated conditions. Homology models were generated by threading for rat and human EP4 receptors using the RaptorX server. These models were fit to an implicit membrane using the PPM server and OPM database with refinement of intra and extracellular loops by Prime (Schrödinger). To understand the interaction between the receptors and known agonists, induced-fit docking experiments were performed using Glide (Schrödinger) and Prime, with both endogenous agonists and receptor sub-type selective, small-molecule agonists.