FIGURE 3.

Comparison of the average backbone structures of CYP2B1 WT and the Y309C/S360C variant obtained from a 2-ns MD simulation. Both structures were averaged from 1.2 to 2 ns when the system had fully reached equilibrium. The backbone of the WT is a thin green ribbon, and the backbone of the Y309C/S360C is depicted as a thick ribbon and colored by the Cα displacement from the WT from blue (zero) to red (maximum). The heme and side chains of Cys³⁰⁹ and Cys³⁶⁰ are depicted in stick and ball form, sulfur, carbon, and oxygen atoms are colored yellow, cyan, and red, respectively. The FG-loop, β_1-1 sheet, and eight helices (A, D, E, F, G, I, K, and J) are labeled.