In Silico Characterization of Ligand Binding Modes in the Human Histamine H₄ Receptor and their Impact on Receptor Activation

Abstract

Stimulating simulations: A molecular-dynamics simulation of the human histamine H4 receptor (hH4R) reveals different binding modes of partial and inverse agonists within the structural class of aminopyrimidines. A hydrogen bond network between TM III and TM VI that forms a “pseudo ionic lock” was detected in the hH4R model.