Figure optionsDownload full-size imageDownload as PowerPoint slide The 3D structure thus obtained for XYLO is shown in Fig. 2. By comparing the 3D structure of XYLO and that of AKR2B5, we have found that the two enzymes overlap very well except for the loop regions. As discussed in [19] and [41], this kinds of deviations in the loop regions are caused by the existence of the insertions or deletions of
apexbio in the sequence alignment (Fig. 1). Fig. 2. The most favorable interactions obtained for XYLO with NAD and NADP by the approach of combining the molecular docking and MD simulation: XYLO is shown in ribbon drawing, while NAD (dark blue) and NADP (green) in space-filling drawing. (For interpretation of the references in color in
sensory cortex figure legend, the reader is referred to the web version of this article). Figure optionsDownload full-size imageDownload as PowerPoint slide Molecular docking and MD simulations The most favorable interactions thus obtained for XYLO with NAD and NADP by the approach of combining the molecular docking operation with the MD simulations are given in Fig. 2, and the corresponding energies thus obtained are given in Table 3.
