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Overlay of 3HPA-bound Av3MDO complex (transparent-green) with a DFT optimized model (white) of the 3MPA-bound Av3MDO Fe(III)-site (RMSD, 0.417 Å). Shown from a side-on view (A) and following 90° rotation (B) through the bond of His142 (which is excluded from the image). These views are replicated in panels C and D for the ferrous optimized model. Selected distances, angles, and RMSD values are presented in Table 1 for comparison.
