Skip to main content
SpringerLink
Log in

Computer simulation of the conformational behavior of cholecystokinin fragments: Conformational families of sulfated CCK8

  • Research Papers
  • Published:
Journal of Computer-Aided Molecular Design Aims and scope Submit manuscript

Summary

Display methods, such as principal component analysis, and clustering methods were applied to a sample of cholecystokinin, (sulfated CCK8) conformations obtained from a Monte Carlo simulation. It is shown that six families of conformations can entirely describe the sample. Each family represents a typical conformer. These theoretical models are in agreement with recent experimental results which stress the predominance of folded conformers in aqueous medium.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Vanderhaegen, J.J. and Cranley, J.N. (Eds.), Ann. N.Y. Acad. Sci., 448 (1985).

  2. Gardner, J.D., Walker, M.D., Martinez, J., Priestly, G.P., Natarajan, S. and Bodanszky, M., Biochim. Biophys. Acta, 630 (1980) 323–329.

    Google Scholar 

  3. Dockray, G.J., Gregory, R.A., Hutchison, J.B., Harris, J.I. and Runswick, M.J., Nature, 270 (1977) 359–360.

    Google Scholar 

  4. Robberecht, P., Deschodt-Lanckmann, M. and Vanderhaegen, J.J., Proc. Natl. Acad. Sci., USA, 75 (1978) 524–528.

    Google Scholar 

  5. Shirboll, L.T., Grace, A.A., Hommer, D.W., Rehfeld, J., Goldstein, M., Hockfelt, T. and Bunney, B.S., Neuroscience, 6 (1981) 2111–2124.

    Google Scholar 

  6. Gaudreau, P., Quirion, R., St. Pierre, S. and Pert, C.B., Eur. J. Pharmacol., 87 (1983) 173–174.

    Google Scholar 

  7. Fournié-Zaluski, M.C., Belleney, J., Lux, B., Durieux, C., Gérard, D., Gacel, G., Maigret, B. and Roques, B.P., Biochemistry, 25 (1986) 3778–3787.

    Google Scholar 

  8. Durieux, C., Belleney, J., Lallemand, J.Y., Roques, B.P. and Fournié-Zaluski, M.C., Biochem. Biophys. Res. Commun., 114 (1983) 705–712.

    Google Scholar 

  9. Metropolis, N.A., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H. and Teller, E.J., Chem. Phys., 21 (1953) 1087–1092.

    Google Scholar 

  10. Premilat, S. and Maigret, B., J. Chem. Physiol., 66 (1977) 3418–3420.

    Google Scholar 

  11. Paine, G.H. and Scheraga, H.A., Biopolymers, 24 (1985) 1391–1436, 25 (1986) 1547–1563 and 26 (1987) 1125–1162.

    Google Scholar 

  12. Betins, J., Nikiforovitch, G.V. and Chipens G., J. Mol. Struct., 137 (1986) 129–132.

    Google Scholar 

  13. Li, Z. and Scheraga, H.A., Proc. Natl. Acad. Sci. USA, 84 (1987) 6611–6615.

    Google Scholar 

  14. Marchionini, C., Maigret, B. and Premilat, S., Biochem. Biophys. Res. Commun., 112 (1983) 339–346.

    Google Scholar 

  15. Lowry, G.G. (Ed.), Markov Chain and Monte Carlo Calculations in Polymer Science, Dekker, New York, NY, 1970.

    Google Scholar 

  16. Scheraga, H.A., Adv. Phys. Org. Chem., 6 (1968) 103–184.

    Google Scholar 

  17. Poland, D. and Scheraga, H.A., Biochemistry, 6 (1967) 3791–3800.

    Google Scholar 

  18. Duran, B.S. and Odell, P.L., Cluster Analysis: A Survey, Lecture Notes in Economics and Mathematical Systems Springer-Verlag, New York, NY, 1974.

    Google Scholar 

  19. Massart, D.L. and Kaufman, L., The Interpretation of Analytical Chemistry Data by the Use of Cluster Analysis (Chemical Analysis Monographs), Wiley, New York, NY, 1983.

    Google Scholar 

  20. Duda, R.O. and Hart, P.E., Pattern Classification and Scene Analysis, Wiley, New York, NY, 1973, Ch. 6.

    Google Scholar 

  21. SAS Institute Inc., Box 8000, Cary, NC 27511.

  22. Ward, J.H., J. Am. Statist. Assoc., 58 (1963) 236–244.

    Google Scholar 

  23. Sarle, W.S., SAS Technical Report A-108, SAS Institute Inc., Box 8000, Cary, NC 27511, 1983.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratoire de Physicochimie Théorique, U.A. CNRS 503, 351, Cours de la Libération, 33405, Talence Cedex, France

    M. Kreissler & M. Pesquer

  2. Groupe de RMN et Modélisation Moléculaire, Laboratoire de Chimie Organique Physique, U.A. CNRS 422, Institut Lebel-Université L. Pasteur, 4, rue Blaise Pascal, 67000, Strasbourg, France

    B. Maigret

  3. Département de Chimie Organique, U 266 INSERM and U.A. CNRS 498, UER des Sciences Pharmaceutiques et Biologiques, 4, Avenue de l'Observatoire, 75006, Paris, France

    M. C. Fournié-Zaluski & B. P. Roques

Authors
  1. M. Kreissler
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. M. Pesquer
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. B. Maigret
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. M. C. Fournié-Zaluski
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. B. P. Roques
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Kreissler, M., Pesquer, M., Maigret, B. et al. Computer simulation of the conformational behavior of cholecystokinin fragments: Conformational families of sulfated CCK8. J Computer-Aided Mol Des 3, 85–94 (1989). https://doi.org/10.1007/BF01590997

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01590997

Key words

Search

Navigation