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. Author manuscript; available in PMC: 2016 Sep 21.
Published in final edited form as: Nat Chem. 2016 Mar 21;8(5):419–425. doi: 10.1038/nchem.2474

Figure 1. Dynamic range of the TxtE F/G loop.

Figure 1

a, The missing density between residues 175 and 184 of the wild-type crystal structure (PDB ID: 4TPO) indicates a disordered F/G loop (left panel), which was rebuilt through homology modeling (right panel). b, Subsequent large-scale MD simulations show that the F/G loop transitions between a set of disordered open-lid (left panel) and a set structured closed-lid conformations in which the structurally unresolved His176 engages in a direct interaction with the substrate l-Trp (right panel). Hydrogen atoms are omitted for the sake of clarity. The substrate and heme are in black stick rendition and the F/G loop is shown in orange. A PyMOL session file of (b) is available as part of the Supplementary Information.