Fig 5. Distances of the sodium ion to putative coordinating atoms of CXCR4 and CCR5 during MD simulations.

The putative coordinating atoms are D2.50:OD1 and D2.50:OD2 for both receptors (top panel), N3.35:OD1 and S3.39:OG for CXCR4, G3.35:O and S2.49:OG for CCR5 (middle panel), and H7.45:NE2 and N7.49:OD1 for both receptors (bottom panel). The graphs correspond to the trajectories shown in Fig 3C, with blue and grey curves for CXCR4 and CCR5, respectively.