Table 4:
Fragment based structural design of sulfated QAO inhibitors for Factor XIa.
| Inhibitor | LBDa (Å) | GOLDScoreb | Hbondsc | Interacting residuesc |
|---|---|---|---|---|
| 4S | 6.4 | 105.3 | 6 | R171, R185, R224 |
| 5S | 6.7 | 106.6 | 6 | R171, H174, R185, R224 |
| 6S | 6.4 | 100.0 | 9 | R173, R224 |
| 7S | 5.8 | 93.7 | 9 | K170, R171, R224 |
| 8S | 5.8 | 105.0 | 9 | R171, R173, R185, R224 |
| 9S | 4.6 | 102.6 | 8 | R171, Q221, R224 |
| 10S | 6.4 | 104.6 | 7 | R171, R173, H174, R224 |
| 11S | 7.1 | 109.1 | 10 | K170, R173, R185, R224 |
| 12S | 5.9 | 103.7 | 7 | R171, R185, R224 |
| 13S | 8.9 | 109.2 | 10 | K170, R171, R173, R185, R224 |
| 14S | 8.4 | 108.3 | 10 | R171, R173, R185, R224 |
| 15S | 8.6 | 107.3 | 10 | R171, R173, R185, R224 |
| 16S | 9.9 | 109.6 | 11 | R171, R173, R185, R224 |
| 17S | 10.9 | 108.6 | 9 | R171, R173, R224 |
| 18S | 11.6 | 94.3 | 4 | R173, R224 |
| 19S | 11.4 | 114.7 | 10 | K170, R171, R173, R185, R224 |
| 20S | 12.9 | 107.1 | 6 | R171, R173, R224 |
| 21S | 12.5 | 108.5 | 8 | R171, R173, Q221, R224 |
| 24S | NAd | 102.3 | NA | NA |
| 25S | NA | 99.0 | NA | NA |
| 26S | NA | 96.1 | NA | NA |
a
LBD is the average distance between the two nitrogen atoms of each QAO fragment for the top 20 poses.
b
Average GOLDScore of top 20 poses from 1000 GA runs of each molecule.
c
The number of consistent hydrogen bonds and interacting residues for top 20 docked poses.
d
Not applicable because of inconsistency of binding.