Figure 13.

(a) Atomistic structure of the CXCR4 dimer model (3ODU) with the TMs used for simulations identified by color where TM5 is pink. Representative TM structures were obtained from the means of all replicas in which interactions were detected. The representative and model structures of TM5–TM5 are shown in (a) and (b), respectively. Specific interactions were identified in TM5–TM5 simulations (F201^5.40 with V198^5.37, Q200^5.39, F201^5.40, Q202^5.41, I204^5.43, and M205^5.44). Table 5 shows a comparison of the distances between specific atoms in interacting residues of the representative structures and the distances between the same atoms in the model structure.