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Binding mode of EPI-X4 with CXCR4 obtained by molecular docking. (A) Position of EPI-X4 (cyan) in the binding pocket of CXCR4 (cartoon). (B) Important interactions that stabilize the protein‒peptide complex: L1 (N-terminal amine), K6 and K7 of EPI-X4 are involved in salt-bridge interactions (indicated by green lines) with E31, D187 and D262, respectively. Hydrophobic interactions (indicated by yellow lines) are established between V2 of EPI-X4 and F29 and A180 of CXCR4.
