PMID: 9540459Apr 16, 1998Paper

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

Pharmaceutica acta Helvetiae
H D Höltje, C Fattorusso

Abstract

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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Citations

Mar 15, 2013·Microbial Drug Resistance : MDR : Mechanisms, Epidemiology, and Disease·Ying YingXiaotian Huang
Mar 20, 2004·European Journal of Biochemistry·Marcel AmichotJean-Baptiste Bergé
Mar 15, 2001·Proceedings of the National Academy of Sciences of the United States of America·L M PodustM R Waterman
Feb 6, 2010·Organic & Biomolecular Chemistry·Orazio Taglialatela-ScafatiCaterina Fattorusso
Dec 30, 2006·Drug Metabolism and Disposition : the Biological Fate of Chemicals·Sean EkinsH James Harwood
Apr 14, 2006·Journal of Medicinal Chemistry·Chunquan ShengJiaguo Lü
Apr 15, 2005·Journal of Medicinal Chemistry·Chris de GraafK Anton Feenstra
Nov 24, 2005·Journal of Medicinal Chemistry·Fausto SchiaffellaRenata Fringuelli

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