caa a22 4500 469053704 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19920401xx s 000 0 eng 10.1007/BF00129423 doi (NATIONALLICENCE)springer-10.1007/BF00129423 Computational simulations of the conformational behaviour of the adhesive proteins RGDS fragment [Elektronische Daten] [M. Cotrait, M. Kreissler, J. Hoflack, J.-M. Lehn, B. Maigret] Summary: Many adhesive proteins present in extracellular matrices and in blood contain the tetrapeptide sequence -Arg-Gly-Asp-Ser- (or RGDS) at their cell recognition site. Since this sequence, or similar ones, was found in many proteins involved in major biological mechanisms, conformational investigations were performed on the RGDS fragment. A preliminary review of available crystal structures indicates that the RxDy sequences exhibit 3 well-defined structural patterns: one corresponding to a strong interaction between the Arg and Asp ionic side chains which are only about 4 Å apart, one with the ions separated by about 8 Å, and another in which the side chains are further apart (about 11 Å). The conformational behaviour of the isolated RGDS fragment was next tackled using sequential building, Monte Carlo and molecular dynamics computational techniques. Analysis of the RGDS sequence conformational possibilities, as simulated in vacuum and in water solution, indicates that they can be classified into several conformational classes, which correspond roughly to the behaviour of the RGDS fragment as observed in protein matrices. This suggests the possibility of understanding the biological role of the RGDS or parent sequences in recognition processes. ESCOM Science Publishers B.V, 1992 Adhesive proteins nationallicence RGDS fragment nationallicence Adhesins nationallicence Integrins nationallicence Cotrait M. Laboratoire de Cristallographie et Physique Cristalline, URA CNRS No. 144, Université de Bordeaux I, 351, Cours de la Libération, 33405, Talence Cedex, France aut Kreissler M. Laboratoire de Physicochimie Théorique, URA CNRS No. 503, Chimie Physique A, 351, Cours de la Libération, 33405, Talence Cedex, France aut Hoflack J. Marion-Merrell Dow Research Center, 16, Rue d'Ankara, BP 447 R/9, 67009, Strasbourg Cedex, France aut Lehn J.-M Laboratoire de Chimie Organique Physique, URA CNRS No. 422, Institut Lebel-Université L. Pasteur, 4, rue Blaise Pascal, 67000, Strasbourg, France aut Maigret B. Laboratoire de Chimie Organique Physique, URA CNRS No. 422, Institut Lebel-Université L. Pasteur, 4, rue Blaise Pascal, 67000, Strasbourg, France aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 113-130 0920-654X 6:2<113 1992 6 10822 https://doi.org/10.1007/BF00129423 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00129423 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cotrait M. Laboratoire de Cristallographie et Physique Cristalline, URA CNRS No. 144, Université de Bordeaux I, 351, Cours de la Libération, 33405, Talence Cedex, France aut NATIONALLICENCE 700 1- Kreissler M. Laboratoire de Physicochimie Théorique, URA CNRS No. 503, Chimie Physique A, 351, Cours de la Libération, 33405, Talence Cedex, France aut NATIONALLICENCE 700 1- Hoflack J. Marion-Merrell Dow Research Center, 16, Rue d'Ankara, BP 447 R/9, 67009, Strasbourg Cedex, France aut NATIONALLICENCE 700 1- Lehn J.-M Laboratoire de Chimie Organique Physique, URA CNRS No. 422, Institut Lebel-Université L. Pasteur, 4, rue Blaise Pascal, 67000, Strasbourg, France aut NATIONALLICENCE 700 1- Maigret B. Laboratoire de Chimie Organique Physique, URA CNRS No. 422, Institut Lebel-Université L. Pasteur, 4, rue Blaise Pascal, 67000, Strasbourg, France aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 113-130 0920-654X 6:2<113 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer