caa a22 4500 467939071 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20061001xx s 000 0 eng 10.1007/s10822-006-9088-5 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9088-5 Molecular dynamics simulation of the human adenosine A3 receptor: agonist induced conformational changes of Trp243 [Elektronische Daten] [Christian Hallmen, Michael Wiese] The adenosine A3 receptor together with rhodopsin belongs to Class A of the G-protein coupled receptors. As the crystal structure of bovine rhodopsin represents the dark (inactive) state of the receptor, the details of GPCR activation are still unknown. In this molecular dynamics study we investigate how the homology model of the human adenosine A3 receptor responds to ligand exposure. To this end we placed the homology model in a POPC membrane model. After equilibrating for 13ns an agonist (Cl-IB-MECA) and an inverse agonist (PSB-10) were placed inside the putative binding pocket. In the following 10ns molecular dynamics simulation we observed a different behaviour of the side-chain torsions of Trp2436.48, depending on the presence or absence of the agonist or inverse agonist. This conformational change of Trp243 correlates with the assumed influence of ligands on receptor activation. Other predicted conformational changes of the receptor could not be observed yet. So Trp243 may represent the first switch in receptor activation. Springer Science+Business Media, LLC, 2006 Adenosine A3 receptor nationallicence GPCR nationallicence Molecular dynamics nationallicence Phospholipid bilayer nationallicence Receptor activation nationallicence Hallmen Christian Pharmaceutical Institute, University of Bonn, Bonn, Germany aut Wiese Michael Pharmaceutical Institute, University of Bonn, Bonn, Germany aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/10-11(2006-10-01), 673-684 0920-654X 20:10-11<673 2006 20 10822 https://doi.org/10.1007/s10822-006-9088-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9088-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hallmen Christian Pharmaceutical Institute, University of Bonn, Bonn, Germany aut NATIONALLICENCE 700 1- Wiese Michael Pharmaceutical Institute, University of Bonn, Bonn, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/10-11(2006-10-01), 673-684 0920-654X 20:10-11<673 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer