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. 2021 Nov 18;12:711906. doi: 10.3389/fendo.2021.711906

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Copyright © 2021 Langer and Latek

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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MD-refined allosteric binding modes of ticagrelor to VPAC1/VPAC2/PAC1. MD simulations of VPAC1/VPAC2/PAC1 complexes demonstrated the impact of the R6.40/K6.40 mutation in the NAM-binding region on receptor interactions with ticagrelor (green). The VPAC2-ticagrelor complex was shown in grey, VPAC1-ticagrelor – in orange, and PAC1-ticagrelor – in yellow. Hydrogen bonds in the VPAC2-ticagrelor complex were marked in red and ticagrelor was depicted with sticks. Here, only R6.40/K6.40 were shown in detail in all three receptors because other binding site residues were the same.