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. 2021 Aug 26;8:720561. doi: 10.3389/fmolb.2021.720561

FIGURE 2.

FIGURE 2

CGRP dynamic docking. (A) CGRP binding energy landscape; x axes report the distance between the TMD centroid and the CGRP N-terminal helix (the metastable macrostate, MS, is indicated, alongside the deep bound states OS); (B) binding path of the centroid of the CGRP N-terminal helix, colored according to the interaction energy with CGRPR; (C) representative configuration from the macrostate MS. CGRPR ECD loop 4 forms salt bridges with CGRP R11 and R18; (D) representative configuration from the deep bound states OS. Electrostatic interactions are depicted as red dashed lines, while hydrophobic contacts are depicted as cyan transparent surfaces. (E) CGRP-CGRPR contacts plotted on CGRPR surface and colored according to the occupancy (% MD frames) of the interactions; (F) CGRP-CGRPR contacts plotted on CGRPR atoms and colored according to the occupancy (% MD frames) of the interactions.