Martin, GD.A; Durrant, M.C.; Reese, Paul B
Author Affiliation, Ana.
Apredictive cyochrome P450 monooxygenase functional model foe generic hydroxylation by RhizopusoryzaeATCC 11145
Journal of Theoretical & Computational Chemistry
Date of Publication
421 - 433p.
An active site model for generic hydroxylation of xenobiotes by the fungus Rhizopus oryzae ATCC 11145 has been developed. The model was constructed using data from known metabolites of R. oryzae, as reported in the chemical literature, including diterpenes and steroids. The model takes the form of an irregular polyhedron of 340 Å3 volume, with two hydrophilic patches and an active site region. It was validated using data for other known substrates, including terpenes, steroids, octalin, and hydrindenone derivatives, drawn from the literature. The interpretive and predictive abilities of the model are discussed.....