Figure 7

The C5aR:PMX53 complex (conformation of lowest binding free energy in the simulation of binding mode 22) is superposed against the Nikiforovich model [25] for the C5aR:C5a complex. The C5aR mainchain (mode 22) is indicated by a thin tan tube, and the Cα atom of the first N-terminal end residue of the simulation system (8^th residue of C5aR) by a vdW sphere. Interacting protein domains are colored in different colors; the coloring scheme is as in Figure 3. C5a is displayed as a red tube and the Cα atom of the 1^st residue is indicated by a vdW sphere. PMX53 is shown in licorice, colored by atom type. Hydrogen atoms are omitted for clarity.