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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 2.

Figure 2

The substrate-free QM models used for the QM(B3LYP)/MM optimization of Cpd I: QM model 1 includes the porphyrin ring, Fe, O and the S of the conserved C442. QM model 2 adds to model 1 the two propionate side chains. QM model 3 includes QM model 1 + the atoms of C442. QM model 4 includes QM model2 + arginines that maintain salt bridges to the propionate moieties. QM model5 includes QM model 1 + R212 and three water molecules that form a network of hydrogen bonds between R212 and the active oxygen. QM model 6 includes QM model 5 + A305 and T309. QM model 7 includes QM model 3 + I443, G444 and M445 atoms.