Fig. 2: Overall chemokine binding mode in CCR5 and receptor-chemokine recognition in CRS1.
From: Structural basis for chemokine recognition and receptor activation of chemokine receptor CCR5
a Overall chemokine binding mode in CCR5. The structures of CCR5–MIP-1α, MIP-1α–CCR5–Gi1, and RANTES–CCR5–Gi1 are shown in cartoon representation. The receptors in the three structures are colored gold, blue, and cyan, respectively. The chemokines MIP-1α and RANTES are colored magenta and orange, respectively. The regions of CRS1, CRS1.5, and CRS2 are indicated by gray dashed lines. b The receptor-chemokine interactions in the CRS1 of the CCR5–MIP-1α structure. The key residues of CCR5 and MIP-1α that form contacts are shown as sticks with gold and magenta carbons, respectively. The two interaction cores other than the interactions between the tyrosines in CCR5 and the basic residues in MIP-1α are indicated by green dashed circles. c The free energy surface (FES) of the GaMD simulations of the CCR5–MIP-1α and MIP-1α–CCR5–Gi1 complexes. The FES profile was calculated along with the collective variables of the RMSDs of the CCR5 helices and N terminus. The experimentally identified binding states between MIP-1α and the CCR5 N terminus are highlighted with white-colored stars. Source data are provided as a Source Data file.
