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Figure 8
The results of approximate QM/MM reaction simulations (DFTB2/ff14SB). (a)–(d) show representative (approximate) transition-state structures of the four possible enzyme–product complexes (obtained by clustering) together with their energy profiles in (e). Only part of the indanomycin structure is shown in these panels for clarity, but the remainder of the indanomycin molecule (including the tetrahydropyran ring, which may or may not be cyclized before IdmH-catalysed formation of the indane ring), was present in all simulations.

Volume 6| Part 6| November 2019| Pages 1120-1133
ISSN: 2052-2525