Title : Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme.

Pub. Date : 2017 May 4

PMID : 28423275






1 Functional Relationships(s)
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1 Here, by applying free energy methods, for a cumulative simulation time of 20 mus, we provide detailed atomistic characterization and free energy profiles of the entry/exit routes preferentially followed by a substrate (androstenedione) and a last-generation inhibitor (letrozole) to/from the catalytic site of CYP19A1 (the human aromatase (HA) enzyme), a key clinical target against breast cancer, studied here as prototypical CYP450. Androstenedione cytochrome P450 family 19 subfamily A member 1 Homo sapiens