Computer-Aid Directed Evolution of GPPS and PS Enzymes

Figure 2

Three-dimensional (3-D) modeling of the structure of GPPS and the IPP complex. (a) The optimized 3-D structures of GPPS under a Charmm force field. (b) Schematic depiction of the basic structural features of IPP. (c) Binding of IPP to the substrate binding pocket of GPPS. (d) The predicted key sites in GPPS for IPP interaction. The red and yellow sticks denote the bone structure of IPP, and the green and blue sticks denote key amino acids in GPPS.

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