Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study
Figure 7
Binding modes of CCR2 inhibitors.
TM helices are shown in pale green color, whereas constructed binding pocket residues were shown in cyan sticks. All the TM's are labeled by blue color on the top of helices. Docked ligands were shown in magenta color. (a) Docking model of Teijin shows key salt bridge interaction between pyrrolidine nitrogen and Glu291 by magenta dotted lines. Hydrogen bonding interactions are also observed with Tyr120 and His121. (b) RS-50323 shows salt bridge interaction between the linker nitrogen of the ligand and Glu291 which is indicated by magenta dotted lines. (c) Pyridyl derivative show crucial interaction between the hydrogen atom of the nitrogen and Glu291 which is indicated by magenta dotted lines. Hydrogen bonding interaction is also observed with Thr287. (d) Docking model of cyclohexyl derivatives identified crucial interaction between the hydrogen atom of nitrogen and Glu291 (magenta dotted lines). In addition, the same atom also hydrogen bonded with Tyr120.