Fig. 7: Free-energy calculation of residue E425 attracting acceptor polysaccharide for transglycosylation.
a Diagrammatic sketch of the constructed CI, wherein residue E425 interacts with the polysaccharide chain (cyan) by hydrogen bonds. b Defined RC, i.e., d3, denotes the distance of the COM between residue E425 and the glucosyl ring. c Free-energy profile characterizing the polysaccharide chain in pose I transferring to the catalytic position. In (c), the long black arrow denotes the direction of the acceptor polysaccharide chain approaching the catalytic position. The lowering in energy at the position pinpointed by the small black arrow indicates that the polysaccharide chain has been stabilized by residue E425. Source data for c are provided as a Source Data file.
