Table 3. Summary of Inhibitor–PR Interactionsa.
| inhibitor | MW | PRWT H-bondb | PRL76V H-bondb | PRWT vdWc | PRL76V vdWc |
|---|---|---|---|---|---|
| 1 | 548 | 7 + 2 | 5 + 2 | 136(140) | 152(157) |
| 6 | 671 | 4 + 3 | 5 + 4 | 141(138) | 173(173) |
| 5 | 584 | 7 + 3 | 6 + 3 | 171(146) | 150(137) |
| 2 | 629 | 3 + 3 | 3 + 3 | 184(151) | 191 |
| 4 | 605 | 5 + 3 | 5 + 3 | 170(173) | 155(163) |
| 3 | 603 | 5 + 1 | 5 + 1 | 161(161) | 157(147) |
a
Compounds are listed in order of best to worst inhibition of mutant.
b
Hydrogen bond interactions are indicated as direct + water-mediated.
c
van der Waals contacts are shown for major inhibitor conformation with number for minor conformation in parentheses.