Extended Data Fig. 5: MD simulations and ONIOM calculations of the glycan-free and glycosylated PycR1 and corresponding dehydration TS. | Nature Chemistry

Extended Data Fig. 5: MD simulations and ONIOM calculations of the glycan-free and glycosylated PycR1 and corresponding dehydration TS.

From: Tandem intermolecular [4 + 2] cycloadditions are catalysed by glycosylated enzymes for natural product biosynthesis

Extended Data Fig. 5: MD simulations and ONIOM calculations of the glycan-free and glycosylated PycR1 and corresponding dehydration TS.

(a) MD simulations of glycan-free and glycosylated PycR1. (b) Coordination bond interactions of Ca2+ with E48, Q158, N228, and D275 in PycR1. For glycan-free enzyme, the bond between Ca2+ and Q158 is diminished. (c) Dehydration TS of 6 in glycan-free PycR1 (left column) and glycosylated PycR1(right column) calculated by ONIOM. In glycan-free enzyme, the dehydration TS has a higher barrier.

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