Figure 5.

Binding mode of the reported conjugates in the neurokinin 1 receptor (NK1R) binding site. (A) A generalized view on the binding mode. The receptor is displayed as a yellow surface, with transmembrane helices (TMs) 2 and 6 shown as cylinders. The extracellular loop 2 (ECL2) is shown as a yellow ribbon. The conjugates are represented as colored sticks. (B) A view focused on the interactions of the part common to aprepitant and the conjugates. The conjugate shown is compound 5A (pale blue sticks). Only several residues of the receptor are shown (yellow sticks).