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. 2014 Mar 5;53(15):2541–2555. doi: 10.1021/bi401671t

Figure 3.

Figure 3

Atomic isodensity surfaces of the protonated catalytic base carboxylate group from the MD simulations. Oxygen density is colored red and hydrogen density white. In each case, the greatest 90% of the oxygen or hydrogen density is shown as a transparent isosurface, and the greatest 50% of the oxygen or hydrogen density is shown as an opaque isosurface. The MD average structures of the heavy atoms of the steroid intermediate (5-AND), the catalytic base Asp38(Glu), and the active site residues Tyr14, Tyr55, and Asp99 are shown.