Table 6. List of Interacting Residues at the Protein–Protein Interacting Interface of MERS-CoV NSP14 (Chain A) and NSP10 (Chain Ba.
| residues | KFC | Robetta ΔΔG (kcal/mol) | DrugScore PPI ΔΔG (kcal/mol) | per-residue energy contribution (kJ/mol) |
|---|---|---|---|---|
| TYR-22A | 1.07 | 1.91 | –6.21 | |
| LEU-39A | 1.37 | 1.11 | –7.69 | |
| LEU-62A | HS | 1.43 | 0.89 | –5.71 |
| VAL-66A | HS | 1.23 | 0.93 | –5.68 |
| TYR-69A | 1.92 | 1.00 | –1.77 | |
| ASP-126A | HS | 0.77 | 1.22 | –5.98 |
| ASN-131A | HS | 1.88 | 0.65 | –1.17 |
| LYS-200A | 1.34 | 0.84 | –6.64 | |
| ILE-201A | HS | 0.85 | 1.47 | –3.82 |
| SER-15B | HS | 0.81 | 0.59 | –0.43 |
| LEU-16B | HS | 1.01 | 0.33 | –6.99 |
| PHE-19B | HS | 3.85 | 1.20 | –14.02 |
| THR-20B | HS | 0.82 | 0.38 | –1.39 |
| VAL-21B | HS | 1.49 | 1.67 | –9.46 |
| ASN-40B | –3.43 | |||
| VAL-42B | HS | 1.84 | 1.37 | –9.37 |
| LYS-43B | –6.92 | |||
| MET-44B | 1.29 | 0.50 | –8.23 | |
| HIS-80B | HS | 2.47 | 0.29 | –3.07 |
| LYS-93B | HS | 1.43 | 1.30 | 40.99 |
| PHE-96B | 1.11 | 0.54 | –4.03 |
a
Interface hotspot residues are predicted using three computational methods implemented in the KFC, DrugScorePPI, and Robetta web servers. The per-residue energy decomposition analysis was carried out using the last 20 ns MD trajectory. HS: hotspot.