Table 1.
Results of docking simulation analyses of XPD R683W with candidate agents, and ATP docking to induced-fit XPD R683W.
| Candidate Agents Tested with R683W | Correct Binding of ATP (per 10 Runs) | ATP in the Binding Region (per 100 Runs) | Docing Scores of XPD R683W and Agents | ||
|---|---|---|---|---|---|
| n | Docking Score | n | Docking Score | ||
| Wild-type (no agent) |
6 | −5.59 ± 0.35 | 1 | −4.08 | NA |
| 4E1RCat | 8 | −6.26 ± 0.72 | 2 | −6.22 ± 0.49 | −6.80 ± 2.17 |
| Aprepitant | 4 | −5.16 ± 0.70 | 1 | −6.18 | −6.35 ± 0.86 |
| ABT-737 | 4 | −6.44 ± 0.56 | 0 | NA | −8.36 ± 1.39 |
| Bromosporine | 3 | −5.87 ± 0.55 | 1 | 4.82 | −6.43 ± 1.55 |
| 17-AAG | 3 | −4.96 ± 3.07 | 0 | NA | −6.42 ± 1.10 |
Data are presented as means ± SD. A lower docking score indicates a more stable binding.