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. 1989 Sep;3(3):211-23.
doi: 10.1007/BF01533069.

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

T J Mitchell  1 , M S Tute, G A Webb
Affiliations

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

T J Mitchell et al. J Comput Aided Mol Des. 1989 Sep.

Abstract

A model of the beta 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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