Human aryl-hydrocarbon receptor and its interaction with dioxin and physiological ligands investigated by molecular modelling and docking simulations.

Abstract:

:Molecular structure of the ligand binding domain of hAhR has been modelled by homology modelling techniques and used for docking simulations with dioxin and nine more xenobiotics and endogenous ligands. The study evidences that different sites may bind these ligands, whereas only one binding site has been previously indicated by past studies on the mouse homologous receptor. The differences in the sequence of mouse and human AhR ligand binding domain may explain this observation, being most of them in the additional sites observed. Preferences of the evaluated ligands for the different sites are reported and discussed in view of their functional role.

authors

Salzano M,Marabotti A,Milanesi L,Facchiano A

doi

10.1016/j.bbrc.2011.08.039

subject

Has Abstract

pub_date

2011-09-23 00:00:00

pages

176-81

issue

2

eissn

0006-291X

issn

1090-2104

pii

S0006-291X(11)01439-2

journal_volume

413

pub_type

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