A combined computational and experimental study on selective flucloxacillin hydroxylation by cytochrome P450 BM3 variants

Producing the 5′-hydroxymethyl metabolite of flucloxacillin is directly relevant to drug-safety research. In a combined computational/experimental study we identified a Cytochrome P450 BM3 mutant for regioselective production of 5′-hydroxymethyl flucloxacillin and rationalized its activity in terms of preferred substrate binding in the active pose over an alternative one.52