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. 2014 Apr 4;9(4):e94178. doi: 10.1371/journal.pone.0094178

Figure 7. The distances between the charged groups of ligand and receptor forming electrostatic interactions.

Figure 7

(A) Some positively charged residues of the N-loop of CXCL-8 gradually approach to the negatively charged residues of the N-terminus of CXCR1 by electrostatic interactions (K3CXCL-8-D194CXCR1 (black), K11 CXCL-8-D14 CXCR1 (red), K15 CXCL-8-D13 CXCR1 (green)) during 300 ns MD simulations. (B) Other positively charged residues of CXCL-8 interact with the negatively charged residues of CXCR1 by electrostatic interactions (R47CXCL-8-D14CXCR1 (pink), K64 CXCL-8-E35 CXCR1 (blue), R60 CXCL-8-E275 CXCR1 (yellow)) during 300 ns MD simulations. Distances are the average values with the function of time for three replicates of the system monomeric CXCL-8 binding to CXCR1. Error bars of the curves are omitted for figure clarity.