Receptor | Cluster size | ClusPro Score | MM-GBSA total BFE (kcal/mol) | VDW | ELE | GB (kcal/mol) | SA (kcal/mol) | |
---|---|---|---|---|---|---|---|---|
Centre | Lowest energy (KJ/mol) | |||||||
EGFR | 74 | -603.1 | -718.6 | -73.16 | -79.25 | -365.64 | 383.45 | -11.72 |
mTOR | 142 | -697.0 | -768.9 | -71.18 | -82.52 | -595.35 | 618.22 | -11.53 |
BCL2 | 104 | -630.0 | -953.5 | -57.48 | -95.19 | -482.25 | 531.37 | -11.40 |
PIK3CA | 129 | -781.0 | -839.7 | -103.89 | -125.29 | -812.14 | 851.35 | -17.81 |
β-catenin | 127 | -569.3 | -699.8 | -65.22 | -84.40 | -37.12 | 68.70 | -12.40 |