Fig 5. Docked conformations of 3-nitrotoluene in the active site of 3NTDO-O_DS2.

(A) 3-methylcatechol product orientation (B) 4-methyl-2-nitrophenol orientation. The distance between mononuclear iron and carbon atoms of benzene ring is shown in red dotted lines. The ligands His208, His211, Asp360 and mononuclear iron (magenta) are shown in ball and stick model. The active site residues are shown in stick and 3-nitrotoluene is in orange color.