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. Author manuscript; available in PMC: 2012 Aug 11.
Published in final edited form as: J Med Chem. 2011 Jul 18;54(15):5432–5443. doi: 10.1021/jm200443b

Figure 5.

Figure 5

(a) Simulated annealing omit electron density map of the PFA-MABH complex (cyan, contoured at 3.5σ), in which MABH was omitted from the structure factor calculation. Atoms are color-coded as follows: C = yellow (C = gray for H381 from the adjacent monomer), O = red, N = blue, B = green; Mn2+ ions and water molecules are purple and red spheres, respectively. Red and green dashed lines indicate manganese coordination and hydrogen bond interactions, respectively. (b) Simulated annealing omit electron density map of the PFA-MABH complex (cyan, contoured at 3.5σ), in which MABH and the Mn2+A-bound water molecule were omitted from the structure factor calculation. The view is zoomed in on the binuclear manganese cluster and oriented differently from that in (a) to clearly show that the electron density is most consistent with the binding of a trigonal planar boronic acid moiety and a separate Mn2+A-bound water molecule. Similar electron density characterizes the PFA-FABH complex (data not shown). Atoms are color-coded as in (a). (c) Simulated annealing omit electron density map of the PFA-FABH complex (cyan, contoured at 3.5σ), in which FABH was omitted from the structure factor calculation. Atoms are color-coded as in (a), with F = black. (d) Superposition of the PFA-ABH complex (blue), PFA-MABH complex (red), and PFA-FABH complex (green).