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Modelling a 3D structure for EgDf1 from shape Echinococcus granulosus: putative epitopes, phosphorylation motifs and ligand

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Abstract

EgDf1 is a developmentally regulated protein from the parasite Echinococcus granulosus related to a family of hydrophobic ligand binding proteins. This protein could play a crucial role during the parasite life cycle development since this organism is unable to synthetize most of their own lipids de novo. Furthermore, it has been shown that two related protein from other parasitic platyhelminths (Fh15 from Fasciola hepatica and Sm14 from Schistosoma mansoni) are able to confer protective inmunity against experimental infection in animal models. A three-dimensional structure would help establishing structure/function relationships on a knowledge based manner.

3D structures for EgDf1 protein were modelled by using myelin P2 (mP2) and intestine fatty acid binding protein (I-FABP) as templates. Molecular dynamics techniques were used to validate the models. Template mP2 yielded the best 3D structure for EgDf1. Palmitic and oleic acids were docked inside EgDf1.

The present theoretical results suggest definite location in the secondary structure of the epitopic regions, consensus phosphorylation motifs and oleic acid as a good ligand candidate to EgDf1. This protein might well be involved in the process of supplying hydrophobic metabolites for membrane biosynthesis and for signaling pathways.

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References

  1. Esteves, A., Dallagiovanna, B. and Ehrlich, R., Mol. Biochem. Parasitol., 58 (1993) 215.

    Google Scholar 

  2. Esteves, A., Joseph, L., Paulino, M. and Ehrlich, R., Int. J. Parasitol., 27 (1997) 1013.

    Google Scholar 

  3. Scapin, G., Gordon, J.I. and Sacchettini, J.C., J. Biol. Chem., 367 (1992) 4253.

    Google Scholar 

  4. Mueller-Fahrnow, A., Egner, U., Jones, T.A., Ruedel, H., Spener, F. and Saenger, W., Eur. J. Biochem., 199 (1991) 271.

    Google Scholar 

  5. Xu, Z., Bernlohr, D.A. and Banaszak, L.J., J. Biol. Chem., 268 (1993) 7874.

    Google Scholar 

  6. Xu, Z., Bernlohr, D.A. and Banaszak, L.J., Biochemistry, 31 (1992) 3484.

    Google Scholar 

  7. Bohmer, F.D., Kraft, R., Otto, A., Wernstedt, C., Hellman, U., Kurtz, A., Moller, T., Rohde, K., Etzold, G., Lehmann, W., Langen, P., Heldin, C.-H. and Grosse, R.J., Biol. Chem., 262 (1987) 15137.

    Google Scholar 

  8. Spener, F., Unterberg, C., Borhcers, T. and Grosse, R., Mol. Cell. Biochem., 98 (1990) 57.

    Google Scholar 

  9. Maatman, R.G.H.J., Degano, M., Van Moerkerk, H. T.B., Marrewijk, W.J.A., Van Der Horst, D.J., Sacchettini, J.C. and Veerkamp, J.H. Eur. J., Biochem., 221 (1994) 801.

    Google Scholar 

  10. Benning, M.M., Smith, A.F., Wells, M.A. and Holden, H.M., J. Mol. Biol., 228 (1992) 208.

    Google Scholar 

  11. Tapia, O. and Åqvist, J., Prog. Clin. Biol. Res., 289 (1989) 55.

    Google Scholar 

  12. Rein, R. and Golombek, A. (Eds.) Computer-assisted Modeling of Receptor-Ligand Interactions, Alan R. Liss, New York, NY, 1989.

    Google Scholar 

  13. Bamborough, P. and Cohen F.E., Curr. Opin. Struct. Biol. 6 (1996) 236.

    Google Scholar 

  14. Bajorath, J. and Aruffo, A., J. Comput.-Aided Mol. Design., 9 (1997) 319.

    Google Scholar 

  15. Jones, T.A., Cowan, S.W., Newcomer, M.E. and Bergfors, T., Frontiers in Drug Research, Alfred Benzon Symposium, 28 (1990) 267.

    Google Scholar 

  16. Newcomer, M.E., Jones, T.A., Åqvist, J., Sundelin, J., Eriksson, U., Rask, L. and Peterson, P. A., EMBO J., 3 (1984) 1451.

    Google Scholar 

  17. Jones, T.A., Bergfors, T., Sedzik, J. and Unge, T., EMBO J., 7 (1988) 1597.

    Google Scholar 

  18. Åqvist, J., Sandbolm, P., Jones, T.A., Newcomer, M.E., van Gunsteren, W.F. and Tapia, O., J. Mol. Biol., 192 (1986) 593.

    Google Scholar 

  19. Åqvist, J., J. Mol. Struct. (THEOCHEM), 256 (1992) 135.

    Google Scholar 

  20. Monaco, H.L., Rizzi, M. and Coda, A., Nature, 268 (1995) 1039.

    Google Scholar 

  21. Richards, W.G. (Ed.) Computer-aided Molecular Design, IBC Technical Services Ltd., London, 1989.

    Google Scholar 

  22. Kollman, P.A. and Merz, J.M., Acc. Chem. Res., 23 (1990) 246.

    Google Scholar 

  23. Tapia, O., Oliva, B., Nilsson, O., Querol, E. and Avilés, F.X., In Giralt, E. and Andreu, D. (Eds.), ESCOM, Leiden, 1991, pp. 581–XXX.

  24. Bertran, J. (Ed.) Molecular Aspects of Biotechnology: Computational Models and Theories, Kluwer Academic Publishers, Amsterdam, 1992.

    Google Scholar 

  25. Horjales, E., Oliva, B., Stamato, F.M.L.G., Paulino-Blumenfeld, M., Nilsson, O. and Tapia, O., Mol. Eng., 1 (1992) 357.

    Google Scholar 

  26. Karplus, M. and Petsko, G.A., Nature, 347 (1990) 631.

    Google Scholar 

  27. Cambillau, C.C. and Horjales, E., J. Mol. Graph., 5 (1987) 174.

    Google Scholar 

  28. Nilsson, O., J. Mol. Graph., 8 (1990) 192.

    Google Scholar 

  29. van Gunsteren, W.F. and Berendsen, H.J.C., Groningen Molecular Simulation (GROMOS) Library Manual, BIOMOS B.V., Groningen, 1987.

    Google Scholar 

  30. Åqvist, J., van Gunsteren, W.F., Leijonmarck, M. and Tapia, O., J. Mol. Biol., 83 (1985) 461.

    Google Scholar 

  31. Ryckaert, J.-P., Ciccotti, G. and Berendsen, H.J.C., J. Comput. Phys., 23 (1977) 327.

    Google Scholar 

  32. Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. and Haak, J.R., J. Chem. Phys., 81 (1984) 3684.

    Google Scholar 

  33. Tapia, O., Nilsson, O., Campillo, M., Åqvist, J. and Horjales, E., In Sarma, R.H. and Sarma, M.H. (Eds.), DNA Protein Complexes and Proteins, Vol. 2, Academic Press, New York, NY, 1990, p. 147.

    Google Scholar 

  34. Oliva, B., Wästlund, M., Nilsson, O., Cardenas, R., Querol, E., Avilés, F.X. and Tapia, O., Biochem. Biophys. Res. Commun., 176 (1991) 616.

    Google Scholar 

  35. Oliva, B., Nilsson, O., Wästlund, M., Cardenas, R., Querol, E., Avilés, F.X. and Tapia, O., Biochem. Biophys. Res. Commun., 176 (1991) 627.

    Google Scholar 

  36. Daura, X., Oliva, B., Querol, E., Avilés, F.X. and Tapia, O., Proteins, 25 (1996) 89.

    Google Scholar 

  37. Sandblom, P., Åqvist, J., Jones, T.A., Newcomer, M.E., van Gunsteren, W.F. and Tapia, O., Biochem. Biophys. Res. Commun., 139 (1986) 564.

    Google Scholar 

  38. Åqvist, J., Leijonmarck, M. and Tapia, O., Eur. Biophys. J., 16 (1989) 327.

    Google Scholar 

  39. Åqvist, J. and Tapia, O., Biopolymers, 30 (1990) 205.

    Google Scholar 

  40. Thomson, J., Winter, N., Terwey, D., Bratt, J. and Banaszak, L., J. Biol. Chem., 272 (1997) 7140.

    Google Scholar 

  41. Hoop, T.P. and Woods, K.R., Proc. Natl. Acad. Sci. USA, 78 (1981) 3824.

    Google Scholar 

  42. Karplus, P.A. and Schulz, G.E., Naturwissenschaften, 72 (1985) 212.

    Google Scholar 

  43. Nishikawa, K. and Ooi, T., J. Biochem. (Tokyo), 100 (1986) 1043.

    Google Scholar 

  44. Kishimoto, A., Nishiyama, K., Nakanishi, G., Uratruji, Y., Namura, H., Takamaya, Y. and Nishizuka, J., J. Biol. Chem., 260 (1981) 12492.

    Google Scholar 

  45. McManus, D.P. and Bryant, C., In Thompson, R.C.A. (Ed.), The Biology of Echinococcus and Hydatid Disease, George Allen & Unwin, London, 1986, p. 127.

    Google Scholar 

  46. Smyth, J.D. and McManus, D.P., The Physiology and Biochemstry of Cestodes, Cambridge University Press, Cambridge, 1989.

    Google Scholar 

  47. Carson, M., J. Mol. Graph., 5 (1987) 103.

    Google Scholar 

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Authors and Affiliations

  1. Department of Quantum Chemistry, Faculty of Chemistry, Universidad de la República, Uruguay

    M. Paulino, A. Esteves, M. Vega & G. Tabares

  2. Department of Physical Chemistry, Uppsala University, Box 532, 75121, Uppsala, Sweden

    O. Tapia

Authors
  1. M. Paulino
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  2. A. Esteves
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  3. M. Vega
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  4. G. Tabares
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  5. R. Ehrlich
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  6. O. Tapia
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Paulino, M., Esteves, A., Vega, M. et al. Modelling a 3D structure for EgDf1 from shape Echinococcus granulosus: putative epitopes, phosphorylation motifs and ligand. J Comput Aided Mol Des 12, 351 (1998). https://doi.org/10.1023/A:1007938710249

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