A predictive cytochrome P450 monooxygenase functional model for generic hydroxylation by rhizopus oryzae ATCC 11145

Glenroy Martin, Marcus Durrant, Paul Reese

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)421-433
JournalJournal of Theoretical and Computational Chemistry
Volume7
Issue number3
DOIs
Publication statusPublished - 1 Jun 2008

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