Figure 1.

(A) BM3 active site and residues mentioned in the text. Snapshots of bound octane conformations from MD simulations and selected secondary structure elements are shown for reference and labeled according to PDB id 1bu7. (B) Illustrative example of substrate binding and dynamics in BM3. Starting conformations of octane in the BM3 WT are shown in ball and sticks, snapshots from MD simulations are shown in thin gray lines. The three residues mutated in the three mutants, Ala74, Phe87/Ala87, and Leu188 are shown in ball and stick. (C) Id. for octane in the F87A mutant.