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Functional concerted motions in the bovine serum retinol-binding protein

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Abstract

The large concerted motions in the apo/holo bovine serum retinol- binding protein were studied using molecular dynamics simulation and 'essential dynamics' analysis. Initially, concerted motions were calculated from conformational differences between various crystal structures. The dynamic behaviour of the protein in the configurational space directions, described by these concerted motions, is analysed. This reveals that the large backbone dynamics of the protein is not influenced by the presence of retinol. Study of free retinol dynamics and retinol in the retinol binding site reveals that the protein binds retinol in a favourable conformation, as opposed to what has been previously described for the bovine cellular retinol-binding protein.

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Authors and Affiliations

  1. H.C. Ørsted Institutet, Københavns Universitet, DK, Copenhagen Ø, Denmark

    P.-L. Chau & J.B.C. Findlay

  2. Department of Biochemistry & Molecular Biology, University of Leeds, Leeds, LS2 9JT, U.K

    D.M.F. van Aalten

  3. MedChem Research IV, Novo Nordisk A/S, DK-2760, Måløv, Denmark

    R.P. Bywater

Authors
  1. P.-L. Chau
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  2. D.M.F. van Aalten
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  3. R.P. Bywater
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  4. J.B.C. Findlay
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Chau, PL., van Aalten, D., Bywater, R. et al. Functional concerted motions in the bovine serum retinol-binding protein. J Comput Aided Mol Des 13, 11–20 (1999). https://doi.org/10.1023/A:1008099903676

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