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

@article{Hltje1998ConstructionOA,
  title={Construction of a model of the Candida albicans lanosterol 14-alpha-demethylase active site using the homology modelling technique.},
  author={Hans Dieter H{\"o}ltje and Caterina Fattorusso},
  journal={Pharmaceutica acta Helvetiae},
  year={1998},
  volume={72 5},
  pages={271-7}
}
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… CONTINUE READING