Title: Initial structures of macrocyclic Gαq protein inhibitors bound to the Gq heterotrimer
Abstract: 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. Voss<sup>1</sup>, Jessica Nagel<sup>1</sup>, Muhammad Rafehi<sup>1</sup>, Ramon Guixà-González<sup>2,5</sup>, Davide Malfacini<sup>3</sup>, Julian Patt<sup>3</sup>, Stefan Kehraus<sup>3</sup>, Asuka Inoue<sup>4</sup>, Gabriele M. König<sup>3</sup>, Evi Kostenis<sup>3</sup>, Xavier Deupi<sup>2,5</sup>, Vigneshwaran Namasivayam<sup>1</sup>, and Christa E. Müller<sup>1</sup></em> <em><sup>1</sup>PharmaCenter Bonn, Pharmaceutical Institute, Pharmaceutical & Medicinal Chemistry, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany<br> <sup>2</sup>Condensed Matter Theory Group, Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland<br> <sup>3</sup>Institute of Pharmaceutical Biology, University of Bonn, Nussallee 6, 53113 Bonn, Germany<br> <sup>4</sup>Tohoku University, Graduate School of Pharmaceutical Sciences, Sendai, Miyagi, 980-8578 Japan<br> <sup>5</sup>Laboratory of Biomolecular Research, Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland</em>