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Pharm Acta Helv. 1998 Jan;72(5):271-7.

Construction of a model of the Candida albicans lanosterol 14-alpha-demethylase active site using the homology modelling technique.

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Institute for Pharmaceutical Chemistry, Heinrich-Heine-Universität Düsseldorf, Germany.


On the basis of all hitherto known P450 X-ray structures and applying standard homology modelling procedures a three-dimensional model of the lanosterol-14 alpha-demethylase active site was constructed. The modelled active site nicely hosts the natural substrate lanosterol and the substrate-enzyme complex displayed stability in a 70 ps molecular dynamics simulation. The importance of Thr 122 of lanosterol 14 alpha-demethylase for hydrogen bond formation with the 3-hydroxyl group of lanosterol was found to be a characteristic feature of the interaction geometry.

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