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. Author manuscript; available in PMC: 2011 Jun 2.
Published in final edited form as: J Am Chem Soc. 2010 Jun 2;132(21):7549–7555. doi: 10.1021/ja102714u

Figure 4.

Figure 4

Thermally averaged distances calculated along the collective reaction coordinate for the first (left) and second (right) proton transfer reactions catalyzed by KSI. Snapshots of the hydrogen-bonding pattern in the active site for the Intermediate state are also depicted. The results for the WT, D99L, Y14F, and Y14F/D99L mutants are given from top to bottom. The thermally averaged hydrogen bond donor-acceptor distances between the substrate O3 atom and Tyr14 (blue), between the substrate O3 atom and Asp99 (red), between the substrate O3 atom and Tyr55 (green), and between Tyr14 and Tyr55 (black) are shown. The distances are not shown for the mutated residue. The color coding is depicted in Figure 3.