Computer Simulations On The "4S" Pathway Enzymes Of Gordonia Sp. WQ-01 & WQ-01A

First, homology modeling three-dimensional(3D) structures of all the enzymes related to the"4S"pathway. 1TVLA,2DE3, 1IVH were used as the templet respectively, and the identity between them were39 %, 87%,25%.Second, molecular dynamics simulation of the interaction between the DszB and HBPS. From the stability of protein,hydrogen bonds, electrostatic potential around the protein and the binding energy , the provements were obtained that the changes in the protein primary sequence resulted in the inflectons on the 3D structure, stability and activity of the protein. These were the results why WQ01A were more effective.Third, predicting the active sites of DszA and DszC using Autodock. DszA's are Arg⁴⁴⁷ and Gln⁴⁵¹; but the active sites of DszC can't be obtained now.Finally, heterogenous expression of dszC gene. Recombining the dszC gene and the expression vector pET-28a to get pDC plasmid. The pDC was transformed into host E.coli BL21(DE3). DszC protein was obtained by the engineering strain WQ01C expressing induced by IPTG..