Table 3.
List of interacting residues at protein-protein interacting interface of NiV and HeV glycoprotein (chain A) in complex with human EFNB3/B3 (chain B) each.
| Complex | Residues (Post MD) | KFC2 server | DrugScore PPI (kJ/mol) |
Robetta ΔΔG (kJ/mol) |
Per-residue energy contribution (kJ/mol) |
|---|---|---|---|---|---|
| NiV glycoprotein/EFNB2 | Arg242-A | - | 4.9 | 9.9 | -18.6 |
| Gln490-A | HS | 1.0 | 13.8 | -10.8 | |
| Trp504-A | - | 4.8 | 9.0 | -28.2 | |
| Glu533-A | HS | 2.2 | 19.7 | -11.0 | |
| Asn557-A | HS | 4.1 | 8.2 | -33.5 | |
| Gln559-A | HS | 4.9 | 7.4 | -22.0 | |
| Tyr581-A | HS | 6.16 | 7.4 | -47.6 | |
| Lys106-B | - | 4.6 | 4.1 | -17.7 | |
| Lys116-B | HS | 4.1 | 13.3 | 6.6 | |
| Gln118-B | HS | 2.9 | 2.6 | -17.3 | |
| Glu119-B | HS | 2.6 | 5.7 | -34.2 | |
| Phe120-B | HS | 8.1 | 19.0 | -78.4 | |
| Leu124-B | HS | 9.8 | 12.6 | -3.4 | |
| Trp125-B | HS | 3.2 | 9.3 | -63.2 | |
| NiV glycoprotein/EFNB3 | Gln559-A | HS | 3.7 | 9.4 | -8.7 |
| Trp504-A | - | 3.8 | 8.0 | -16.48 | |
| Tyr120-B | HS | 26.6 | 19.9 | -58.4 | |
| Leu124-B | HS | 6.9 | 10.7 | -31.96 | |
| Glu119-B | HS | 3.8 | 9.2 | 40.7 | |
| Trp125-B | HS | 6.3 | 13.0 | -56.1 | |
| HeV glycoprotein/EFNB2 | Tyr389-A | - | 51.4 | 46.8 | -119.6 |
| Gln559-A | - | 4.8 | 6.9 | -0.9 | |
| Gln530-A | HS | 0.3 | 6.3 | -0.19 | |
| Glu533-A | HS | 7.9 | 17.5 | -110.4 | |
| Gln490-A | HS | 6.61 | 24.6 | -7.5 | |
| Tyr581-A | HS | 11.6 | 17.7 | -84.8 | |
| Asn557-A | HS | 4.3 | 4.4 | 0.5 | |
| Tyr458-A | - | 5.5 | 3.5 | -1.4 | |
| Trp504-A | - | 2.6 | 10.0 | 48.4 | |
| Glu125-B | HS | 4.2 | 7.2 | -11.0 | |
| Lys113-B | HS | 4.1 | 8.32 | -2.5 | |
| Phe117-B | HS | 7.5 | 19.2 | -84.3 | |
| Glu116-B | HS | 0.8 | 6.3 | -3.58 | |
| Leu121-B | HS | 9.9 | 11.4 | -48.1 | |
| HeV glycoprotein/EFNB3 | Gln490-A | HS | 7.2 | 7.7 | -10.2 |
| Ser491-A | HS | 2.3 | 4.7 | -0.2 | |
| Glu119-B | HS | 1.2 | 11.0 | -38.6 | |
| Asn123-B | HS | 4.4 | 4.4 | -9.8 | |
| Leu124-B | HS | 1.0 | 2.3 | -7.2 | |
| Tyr120-B | HS | 24.2 | 17.9 | -63.4 |
Each pdb complex extracted from last 50 ns MD trajectory. The interface hotspot residues were predicted using three computational methods implemented in KFC2 server, and Robetta web server. The per-residue energy decomposition analysis was carried out using the pyDockEneRes Server.