Table 3.
The analysis of the interfacial residue-residue contacts and ensemble-averaged PRODIGY-based binding free energies for the Omicron RBD-hACE2 complexes *.
| Interactions | RBD Omicron BA.2-hACE2 |
RBD Omicron BA.2.75-hACE2 |
RBD Omicron XBB.1-hACE2 |
RBD Omicron XBB.1.5-hACE2 |
|---|---|---|---|---|
| Charged-charged | 8 | 4 | 5 | 5 |
| Charged-polar | 6 | 8 | 11 | 9 |
| Charged-apolar | 21 | 21 | 23 | 21 |
| Polar-polar | 6 | 5 | 7 | 7 |
| Polar-apolar | 20 | 18 | 22 | 18 |
| Apolar-apolar | 13 | 11 | 16 | 12 |
| ΔG computed(kcal/mol) | −12.1 | −11.4 | −11.3 | −12.4 |
* The error bars for the ensemble-averaged ΔG computed are 0.08–0.12 kcal/mol.