Table 1.
PRODIGY-LIG derived binding affinity ΔGnoelec (kcal/mol) and PPCheck-derived total stabilizing energy (kJ/mol) for the WT RBD-heparin complex and mutant RBD-heparin complexes.
| RBD-Heparin complex | ΔGnoelec (kcal/mol) | Total Stabilizing Energy (kJ/mol) |
|---|---|---|
| WT RBD-Heparin | -7.7 | -129.55 |
| K417N- Heparin | -7.8 | -130.19 |
| K417T- Heparin | -7.7 | -133.75 |
| L452R- Heparin | -7.4 | -95.64 |
| E484K- Heparin | -7.9 | -141.53 |
| E484Q- Heparin | -7.6 | -122.30 |
| N501Y- Heparin | -8.1 | -152.04 |
| K417N-E484K-N501Y- Heparin | -6.6 | -73.20 |
| K417T-E484K-N501Y- Heparin | -6.6 | -72.94 |
| L452R-E484Q- Heparin | -8.0 | -148.46 |