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. 2010 Apr 13;114(17):5964–5970. doi: 10.1021/jp101894k

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Copyright © 2010 American Chemical Society

This is an open-access article distributed under the ACS AuthorChoice Terms & Conditions. Any use of this article, must conform to the terms of that license which are available at http://pubs.acs.org.

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CYP3A4-CPR interaction. (A) A general overview of the CYP3A4−CPR complex. The proteins are represented by cartoons, and the heme and R375, by yellow VDW spheres. CYP3A4 is in blue, and CPR is in red. The aqueduct surface is colored green. K127 and P439 are represented by gray VDW spheres. (B) Aqueduct opening by interaction between CYP3A4 and CPR after 5 ns of MD. CYP3A4 is represented by blue ribbons, and CPR, by red ribbons. Testosterone, heme, R375, and FMN are represented by balls and sticks, and the water, by VDW spheres. For clarity, testosterone and heme are shown without hydrogens.