Global Analysis of Small Molecule Binding to Related Protein Targets
Figure 5
Species specific binding of small molecules for the HRH3.
(a) Exemplary compounds from two clusters are shown. (b) Distributions of differences observed for compounds from the two respective clusters. Pyrrolidine containing componds bind the human target with higher affinity, while most compounds with an indole scaffold bind the human and rat HRH3 with equal affinity. (c) The substitution Thr119Ala is represented by a grey threonine side chain in the human receptor. The displayed ligand is the HRH1 antagonist Doxepin (5EH) and the nearest distance to Thr119 is 2.7A.