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A molecular modelling study of the interaction of noradrenaline with theβ 2-adrenergic receptor

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Summary

A model of theβ 2-adrenergic receptor binding site is built from the primary structure of the receptor, experimental evidence for key binding residues and analogy with a homologous protein of partially determined structure. It is suggested that residues Trp-109, Thr-110 and Asp-113 are involved in ligand binding. Noradrenaline is successfully docked into this model, and the results of an INDO molecular orbital calculation on the complex indicate that a charge transfer interaction between Trp-109 and noradrenaline is possible.

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Author notes

  1. T. J. Mitchell

    Present address: Chemotherapeutic Research Centre, Beecham Pharmaceuticals, Brockham Park, RH3 7AJ, Betchworth, Surrey, UK

Authors and Affiliations

  1. Department of Chemistry, University of Surrey, GU2 5XH, Guildford, Surrey, UK

    T. J. Mitchell & G. A. Webb

  2. Pfizer Central Research, CT13 9NJ, Sandwich, Kent, UK

    M. S. Tute

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Mitchell, T.J., Tute, M.S. & Webb, G.A. A molecular modelling study of the interaction of noradrenaline with theβ 2-adrenergic receptor. J Computer-Aided Mol Des 3, 211–223 (1989). https://doi.org/10.1007/BF01533069

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  • DOI: https://doi.org/10.1007/BF01533069

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