Fig. 7: MD simulations for gaining insight into the origins of the improved activity and stereoselectivity of CvFAPs. | Nature Communications

Fig. 7: MD simulations for gaining insight into the origins of the improved activity and stereoselectivity of CvFAPs.

From: Light-driven decarboxylative deuteration enabled by a divergently engineered photodecarboxylase

Fig. 7: MD simulations for gaining insight into the origins of the improved activity and stereoselectivity of CvFAPs.

a and b, for nonanoic acid. c and d, for butyric acid. e–h, for 2-(heptan-3-yloxy) acetic acid. i and j, the change of the binding tunnel’s diameter. The docked substrates (green), PLM (palmitic acid, green), FAD (yellow) and some important residues (cyan) are depicted as stick models.

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