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. Author manuscript; available in PMC: 2008 Dec 13.
Published in final edited form as: J Phys Chem B. 2007 Nov 17;111(49):13822–13832. doi: 10.1021/jp076401j

Figure 9.

Figure 9

Fe (green)-S (yellow) distances and distances between T309 methyl hydrogens, T309 hydroxyl hydrogens, A305 methyl hydrogens, active hydrogen atom of diazepam and the oxo atom of Cpd I in: a) Dia_493 optimized snapshot; note the close CH(diazepam)---OFe distance. b) Dia_dist1 optimized snapshot where the T309 methyl faces the oxo atom (note how far is diazepam). c) Dia_dist2 optimized snapshot where the T309 hydroxyl faces to the oxo atom (note how far is diazepam). Cpd I, T309 and diazepam are presented in CPK. The figures are for the 2A2u optimized structures.