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. Author manuscript; available in PMC: 2014 Jul 25.
Published in final edited form as: Chem Biol. 2013 Jul 25;20(7):870–878. doi: 10.1016/j.chembiol.2013.04.019

Figure 7.

Figure 7

Structures and relative energies calculated for the different conformations of the initial macrocycle, cyclization transition states and final dehydrated products relevant to the biosynthesis of asperlicin C, D and 1. The calculations were performed at the PCM(water)/B3LYP/6-31G(d) level using reduced models in which the indole ring from Trp side chain has been replaced by a methyl group. Amide bonds subjected to isomerization from trans to cis orientation prior to cyclization are marked in blue. Relative free energies are in kcal mol−1 and distances in Angstroms.