TY - JOUR
T1 - A predictive cytochrome P450 monooxygenase functional model for generic hydroxylation by rhizopus oryzae ATCC 11145
AU - Martin, Glenroy
AU - Durrant, Marcus
AU - Reese, Paul
PY - 2008/6/1
Y1 - 2008/6/1
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/46049095681
U2 - 10.1142/S0219633608003885
DO - 10.1142/S0219633608003885
M3 - Article
SN - 0219-6336
VL - 7
SP - 421
EP - 433
JO - Journal of Theoretical and Computational Chemistry
JF - Journal of Theoretical and Computational Chemistry
IS - 3
ER -