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. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.