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A molecular modelling study of the interaction of noradrenaline with theβ 2-adrenergic receptor (1989)

Mitchell, T. J. ; Tute, M. S. ; Webb, G. A.

Springer

Journal of computer aided molecular design 3 (1989), S. 211-223

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ISSN: 1573-4951

Keywords: β 2-Adrenergic receptor ; Noradrenaline ; Drug-receptor interactions ; Molecular graphics ; Molecular mechanics ; Semi-empirical molecular orbital calculations

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01533069

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