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. Author manuscript; available in PMC: 2009 Dec 3.
Published in final edited form as: J Am Chem Soc. 2008 Feb 16;130(10):3157–3168. doi: 10.1021/ja7104152

Figure 8.

Figure 8

Overlap of averaged atomic positions of reduced FAD in molecular dynamics simulations. Low energy conformations of reduced flavin are bent at the center ring of the isoalloxazine moiety. UDP-[3-F]Galf 4-flavin of conformation A, colored red, has the flattest isoalloxazine moiety, while UDP-Galf 1-flavin of conformation A, colored green, has the most bent structure. The difference is speculated to arise from unfavorable interactions of negative charges on 3-F of UDP-[3-F]Galf 4 with O4 of FAD as opposed to hydrogen bonding of the 3-OH” of UDP-Galf 1 with O4 of FAD. The FAD structures from both ligands in conformation B are shown in blue for comparison.