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. 2019 Oct 27;9(12):10612–10617. doi: 10.1021/acscatal.9b02035

Figure 5.

Figure 5

Quantitative determination of 3°γ (HBN) effect in VSr G638I/A756(3cP) double mutant. 2D PDFs [A–C] obtained for the RP thio and oxo substrates of the double mutant indicate that in the oxo substrate productive H-bonding occupancy is only 23% (A), as the HO2′ can form a favorable interaction with the pro-RP NPO. In the RP thio substrate, the HO2′–pro-RP interaction is disrupted resulting in the increase of productive H-bonding occupancy to 88% (B). The 1D PDFs of productive H-bonding obtained in case of the RP thio and oxo substrates indicate a 3°γ (HBN) factor of 3.8.