Table 2.
Binding affinities (ΔG) of the top 500 binders from targeted docking of the Chembridge Diverset library at the pockets associated with clusters 1, 4, 5 and 6 for HePTP, PTPSL and STEP.
| PTP | Cluster | ΔG Low (kcal/mol) | ΔG High (kcal/mol) | ΔG Average (kcal/mol) |
|---|---|---|---|---|
| HePTP | 1 | −6.7 | −8.3 | −6.9 |
| HePTP | 4 | −7.7 | −9.0 | −7.9 |
| HePTP | 5 | −8.0 | −9.4 | −8.2 |
| HePTP | 6 | −7.7 | −9.1 | −7.9 |
| PTP-SL | 1 | −8.5 | −9.8 | −8.7 |
| PTP-SL | 4 | −7.3 | −8.2 | −7.5 |
| PTP-SL | 5 | −8.0 | −9.3 | −8.2 |
| PTP-SL | 6 | −7.4 | −8.7 | −7.6 |
| STEP | 1 | −7.2 | −9.1 | −7.4 |
| STEP | 4 | −7.0 | −8.0 | −7.2 |
| STEP | 5 | −8.3 | −10.1 | −8.5 |
| STEP | 6 | −6.6 | −7.5 | −6.8 |