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: 

Unraveling binding mechanism and kinetics of macrocyclic Gαq protein inhibitors (under review)
Jan H. Voss1, Jessica Nagel1, Muhammad Rafehi1, Ramon Guixà-González2,5, Davide Malfacini3, Julian Patt3, Stefan Kehraus3, Asuka Inoue4, Gabriele M. König3, Evi Kostenis3, Xavier Deupi2,5, Vigneshwaran Namasivayam1, and Christa E. Müller1

1PharmaCenter Bonn, Pharmaceutical Institute, Pharmaceutical & Medicinal Chemistry, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany
2Condensed Matter Theory Group, Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland
3Institute of Pharmaceutical Biology, University of Bonn, Nussallee 6, 53113 Bonn, Germany
4Tohoku University, Graduate School of Pharmaceutical Sciences, Sendai, Miyagi, 980-8578 Japan
5Laboratory of Biomolecular Research, Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland