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Snapshots from the MD simulations of RCP168 (A) and SDF-1α (B) in complex with CXCR4. These snapshots are representative of other states predicted during the MD simulations of the ligand-CXCR4 complexes, and they reveal that the N terminus of RCP168 (green) assumes different orientations from that of SDF-1α (red). In the case of RCP168, the N terminus populates site A (blue), whereas in the case of SDF-1α, the N terminus populates site B (cyan) in CXCR4.
