Initial structures of macrocyclic Gαq protein inhibitors bound to the Gq heterotrimer

Initial PDB structures of the Gq heterotrimer in its apo form or bound to either ym2 or fr9 inhibitors. These structures were used in the molecular dynamics simulations described in the manuscript below: <strong>Unraveling binding mechanism and kinetics of macrocyclic Gαq protein inhibitors</strong> (under review)<br> <em>Jan H. Voss¹, Jessica Nagel¹, Muhammad Rafehi¹, Ramon Guixà-González^2,5, Davide Malfacini³, Julian Patt³, Stefan Kehraus³, Asuka Inoue⁴, Gabriele M. König³, Evi Kostenis³, Xavier Deupi^2,5, Vigneshwaran Namasivayam¹, and Christa E. Müller¹</em> <em>¹PharmaCenter Bonn, Pharmaceutical Institute, Pharmaceutical &amp; Medicinal Chemistry, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany<br> ²Condensed Matter Theory Group, Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland<br> ³Institute of Pharmaceutical Biology, University of Bonn, Nussallee 6, 53113 Bonn, Germany<br> ⁴Tohoku University, Graduate School of Pharmaceutical Sciences, Sendai, Miyagi, 980-8578 Japan<br> ⁵Laboratory of Biomolecular Research, Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland</em>