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Free energy calculations give insight into the stereoselective hydroxylation of α-ionones by engineered cytochrome P450 BM3 mutants.

Journal of chemical information and modeling - 27 Aug 2012

de Beer Stephanie B A, Venkataraman Harini, Geerke Daan P, Oostenbrink Chris, Vermeulen Nico P E

Abstract excerpt

Previously, stereoselective hydroxylation of α-ionone by Cytochrome P450 BM3 mutants M01 A82W and M11 L437N was observed. While both mutants hydroxylate α-ionone in a regioselective manner at the C3 position, M01 A82W catalyzes formation of trans-3-OH-α-ionone products whereas M11 L437N exhibits opposite stereoselectivity, producing trans-(3S,6S)-OH-α-ionone and cis-(3S,6R)-OH-α-ionone. Here, we explore the...

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PMID: 22765880
DOI: 10.1021/ci300243n

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