Structural and Dynamical Basis of Broad Substrate Specificity, Catalytic Mechanism, and Inhibition of Cytochrome P450 3A4

Cytochrome P450 (CYP) 3A4 is responsible for the oxidative degradation of more than 50% of clinically used drugs. By means of molecular dynamics simulations with the newly developed force field parameters for the heme−thiolate group and its dioxygen adduct, we examine the differences in structural a...

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Veröffentlicht in:	Journal of the American Chemical Society 2005-10, Vol.127 (39), p.13634-13642
Hauptverfasser:	Park, Hwangseo, Lee, Sangyoub, Suh, Junghun
Format:	Artikel
Sprache:	eng
Schlagworte:	Biological and medical sciences Cytochrome P-450 CYP3A Cytochrome P-450 Enzyme System - chemistry Fundamental and applied biological sciences. Psychology Magnetic Resonance Spectroscopy Mass Spectrometry - methods Mechanisms. Catalysis. Electron transfer. Models Models, Molecular Molecular biophysics Physical chemistry in biology Quantum Theory Substrate Specificity X-Ray Diffraction
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