Team:UST Beijing/Modeling

See the Magic

We translated synthetic GLO gene into protein, then uploaded the primary structure to SWISS-Model website for 3D structure construction, which was displayed below.

Next the constructed 3D model was loaded into Chimera 8.1 and prepared. FAD was docked into model using auto dock vina; next pre-vitamin C, vitamin C and xylitol was individually docked into the catalytic site with FAD in situ. The table above shows the relative binding affinity of each putative substrate. The 3D model was calculated according to xylitol oxidase crystal structure (PDB code 2vfs). The result suggests that the 3D model was nearly accurate enough to distringuish putative substrates.