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(A) Crystal structure of MtrF (9). Hemes 2 and 7 have been proposed to be located near the flavin-binding site (9, 10). (B) MtrF structure obtained after equilibration for 1.2 μs. Domains I and IV show remarkably large structural deviations from the original MtrF crystal structure. For comparison with their calculation, we also used the original MtrF crystal structure in MD-based TI calculations.
