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. 2021 Sep 22;4:1113. doi: 10.1038/s42003-021-02638-5

Fig. 3. Analysis of the interactions between CXCR4 and EPI-X4 in the MD simulations.

Fig. 3

Binding modes MID-IN1 (a), CTER-IN (b), and NTER-IN (c, d) were identified from the clustering analysis. CXCR4 is represented as surface (carbon = gray, oxygen = red, and nitrogen = blue) and EPI-X4 is shown in cartoon diagram (purple). Important residues of EPI-X4 are shown as sticks and labeled in yellow. CXCR4 residues involved in the binding are labeled in white. The β-strand of CXCR4 comprising residues E25–R30 is shown in cyan.