Figure 13.

Results of docking experiments with dihydroester 4 and RnPFTase. Top Left (A): Top 3 poses for the R enantiomer of 4 (line representations) docked into RnPFTase. The position of FPP (stick representation) bound to RnPFTase determined via crystallography (pdb code: 1JCR) is shown for comparison. Top Right (B): Top 3 poses for the S enantiomer of 4 docked into RnPFTase. Bottom Left (C): Comparison of highest-scoring docked pose for the R enantiomer of 4 (line representation) with the structure of the protein-bound R enantiomer determined via crystallography (stick representation, green carbons) and FPP (stick representation, yellow carbons). Bottom Right (D): Comparison of highest-scoring docked pose for the S enantiomer of 4 (line representation) with the structure of the protein-bound S enantiomer determined via crystallography (stick representation) and FPP (stick representation, yellow carbons). Colors: C (line representations: grey, stick representations: yellow [FPP], green [crystallographic 4), F (line representations: green, stick representations: white), N (blue), O (red), P (line representations: purple, stick representations: orange). As noted in the text, the term “docked” pose used here refers to the docked poses that have been subjected to energy minimization.