caa a22 4500 467938598 CHVBK 20180406153005.0 cr unu---uuuuu 170328e20060801xx s 000 0 eng 10.1007/s10822-006-9065-z doi (NATIONALLICENCE)springer-10.1007/s10822-006-9065-z Modeling and active site refinement for G protein-coupled receptors: application to the β-2 adrenergic receptor [Elektronische Daten] [Stanley Krystek Jr, S. Kimura, Andrew Tebben] It is well known that G protein-coupled receptors are prime targets for drug discovery. At the present time there is only one protein from this class that has an X-ray crystal structure, bovine rhodopsin. Crystal structures of rhodopsin have become invaluable templates for the modeling of class-A G protein-coupled receptors as they likely represent the overall topology of this family of proteins. However, because of low sequence homology within the class and the inherent mobility of integral membrane proteins, it is unlikely that this single structural template reflects the ensemble of conformations accessible for any given receptor. We have devised a procedure based upon comparative modeling that uses induced fit modeling coupled with binding site expansion. The modeling protocol enables an ensemble approach to binding mode prediction. The utility of models for β-2 adrenergic receptor will be discussed. Springer Science+Business Media B.V., 2006 GPCR nationallicence Protein modeling nationallicence Comparative modeling nationallicence GPCR structure nationallicence Krystek Jr Stanley Department of Molecular Biosciences, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 5400, 08543-5400, Princeton, NJ, USA aut Kimura S. Department of Molecular Biosciences, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 5400, 08543-5400, Princeton, NJ, USA aut Tebben Andrew Department of Molecular Biosciences, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 5400, 08543-5400, Princeton, NJ, USA aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/7-8(2006-08-01), 463-470 0920-654X 20:7-8<463 2006 20 10822 https://doi.org/10.1007/s10822-006-9065-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9065-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Krystek Jr Stanley Department of Molecular Biosciences, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 5400, 08543-5400, Princeton, NJ, USA aut NATIONALLICENCE 700 1- Kimura S. Department of Molecular Biosciences, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 5400, 08543-5400, Princeton, NJ, USA aut NATIONALLICENCE 700 1- Tebben Andrew Department of Molecular Biosciences, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 5400, 08543-5400, Princeton, NJ, USA aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/7-8(2006-08-01), 463-470 0920-654X 20:7-8<463 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer