The crystal structure of FutA (PDB codes: 2NZY and 5ZOI) was used for acceptor LacNAc docking analysis. The coordinates of the acceptor LacNAc were generated and energetically optimized with the CHARMm force field in Discovery Studio 3.5. The software was also used for the docking of LacNAc into the binary structure of FutA with donor GDP-fucose. The active site was assigned around the region of Oe2 for Glu95. Among the 50 docking poses generated from docking simulations, the one with the minimum docking energy value E/d [<0.97 kcal/(mol Å)] was selected.

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