10.1002/anie.202107694
Angewandte Chemie International Edition
COMMUNICATION
453E and 466Y, were stacking around the ∆9 double bond,
leading to multiple p-π or π-π interactions that stabilized the
binding of elaidic acid in the channel. Such interactions were
greatly weakened when oleic acid was bound into the substrate
channel due to the longer distance between the ∆9 double bond
and both 453E and 466Y (Figure S6). In addition, we calculated
the binding energy of oleic acid and elaidic acid with V453E,
respectively. The result was consistent with the expected,
displaying that elaidic acid was easily accepted by V453E with
lower binding energy (-63.50 ± 0.53 kcal·mol–1 for elaidic acid and
-37.09 ± 1.07 kcal·mol–1 for oleic acid, Table S5). Compared with
V453E, oleic acid and elaidic acid docked into WT only showed
relatively small difference between their binding energies or the
minimum distance between the oxygen atoms of acid substrates
and the N5 atom in FAD (Table S5, Figure S5). Next, we
performed fluorescence kinetic measurements to further
investigate the mechanism of the preferred selectivity towards cis-
Zhejiang University of Technology (No. 2020105009029). We
also thank the help from Dr. Kezhi Jiang (Hangzhou Normal
University) for the GC analysis of PHVO mimics.
Keywords: Photo-decarboxylase • trans fatty acids • rational
design • protein engineering • selectivity
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Acknowledgements
This research was funded by National Key Research and
Development Program of China (No. 2021YFC2102000),
National Natural Science Foundation of China (No. 91956128),
Zhejiang Provincial Natural Science Foundation (No.
LY19B020014), and Scientific Research Starting Foundation of
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