Table 2.

The top ten amutants as ranked by the score ratio criterion are shown with the respective K scores with bdihydrofolate (DHF)

Compound 1
Partition functionc
RankMutationsaDHF K ScorebFPdPLe
1V31Y/F92I4.30 × 10406.6 × 102922.1 × 10132
2V31Y/F92V3.81 × 10402.9 × 103014.3 × 10143
3V31Y/F92S3.13 × 10401.2 × 103312.4 × 10173
4V31Y/F92A2.94 × 10401.3 × 103304.4 × 10171
5V31Y/F92M6.77 × 10383.4 × 103321.0 × 10169
6V31Y/F92L6.38 × 10382.3 × 103202.7 × 10150
7V31F/F92L6.01 × 10332.3 × 103272.3 × 10310
8I50W/F92M7.70 × 10328.8 × 103405.0 × 10327
9I50W/F92S2.74 × 10321.9 × 103393.2 × 10325
10I50W/F92A2.10 × 10321.9 × 103383.9 × 10323

For each of the mutants, the computed cpartition function for the dfree protein (FP) and eprotein-ligand (PL) complex (with compound 1) are also shown; all of the top 10 mutants had a K score of 0 for compound 1. Mutants shown in bold were selected for experimental validation.