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Theoretical Characterization of Substrate Access/Exit Channels in the Human Cytochrome P450 3A4 Enzyme: Involvement of Phenylalanine Residues in the Gating Mechanism

[Image: see text] The human cytochrome P450 3A4 mono-oxygenates ∼50% of all drugs. Its substrates/products enter/leave the active site by access/exit channels. Here, we perform steered molecular dynamics simulations, pulling the products temazepam and testosterone-6βOH out of the P450 3A4 enzyme in...

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Detalles Bibliográficos
Autores principales: Fishelovitch, Dan, Shaik, Sason, Wolfson, Haim J., Nussinov, Ruth
Formato: Texto
Lenguaje:English
Publicado: American Chemical Society 2009
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2750738/
https://www.ncbi.nlm.nih.gov/pubmed/19728720
http://dx.doi.org/10.1021/jp810386z