Article
The role of protein plasticity in computational rationalization studies on regioselectivity in testosterone hydroxylation by cytochrome P450 BM3 mutants.
Current drug metabolism - 1 Feb 2012
de Beer Stephanie B A, van Bergen Laura A H, Keijzer Karlijn, Rea Vanina, Venkataraman Harini, Guerra Celia Fonseca, Bickelhaupt F Matthias, Vermeulen Nico P E, Commandeur Jan N M, Geerke Daan P
Abstract excerpt
Recently, it was found that mutations in the binding cavity of drug-metabolizing Cytochrome P450 BM3 mutants can result in major changes in regioselectivity in testosterone (TES) hydroxylation. In the current work, we report the intrinsic reactivity of TES' C-H bonds and our attempts to rationalize experimentally observed changes in TES hydroxylation using a protein structure-based in silico approach, by setting...
Read the complete abstract on PubMedTopics
Share this publication in a Topic to start or enrich a Post.