Table 4a.
MM-GBSA binding free energy (ddG) score using HawkDock, number of Hydrogen bonds and binding site residues of native and destabilizing nonsynonymous mutants of S-protein and ACE2 receptor.
| Protein Type | Domain | MM-GBSA Binding free energy (kcal/mol) | No of HBONDS | Binding site residues of S protein | Binding site residues of ACE2 protein |
|---|---|---|---|---|---|
| Native-ACE2 | – | −60.8 | 13 | Arg403, GLU406, LYS417, VAL445, TYR453, GLU484, GLN493, SER494, GLY496, THR500, ASN501, TYR505 | GLU23, ASP30, LYS31, HIS34, GLU35, ASP38, GLN42, LYS74, GLU75, GLN76 |
| L8V-ACE2 | SP | −45.35 | 9 | LYS417, TYR449, TYR453, LEU455, GLU484, TYR489, THR500, ASN501 | SER19, GLN24, LYS31, GLU35, GLN42, LYS68, GLU75, TYR83, LYS353 |
| L8W-ACE2 | −48.39 | 10 | ARG403, ASP405, LYS417, GLY446, TYR453, GLY476, ASN487, GLN498, ASN501, GLY502 | LYS31, GLU35, ASP38, GLN42, ASN61, LYS68, GLU75, GLN325 | |
| L18F-ACE2 | NTD | −28.55 | 11 | LYS417, ARG457, LYS458, GLN474, GLU484, CYS488, TYR489, GLN493, SER494, THR500, GLY502 | SER19, LYS31, GLU35, ASP38, GLN42, LYS68, GLU75, MET82, LYS353 |
| Y145H-ACE2 | −52.57 | 11 | TYR449, TYR453, GLU484, GLY485, ARG457, TYR489, GLN493, TYR505 | THR27, HIS34, GLU35, ASP38, LYS68, GLU75, GLN76, MET82, LYS353 | |
| M153T-ACE2 | −32.55 | 9 | ARG403, TYR453, LEU455, GLU484, CYS488, GLN493, SER494 | HIS34, GLU35, ASP38, LYS68, GLU75, GLN76, LYS353 | |
| F157S-ACE2 | −36.89 | 8 | GLY446, TYR453, LEU455, GLU484, CYS488, GLN493, SER494, TYR505 | GLN24, LYS31, HIS34, GLU35, ASP38, LYS68, GLU75 | |
| G476S-ACE2 | CTD/RBD | −47.3 | 9 | GLU406, LYS417, TYR449, TYR453, GLU484, THR500, ASN501, GLY502 | THR27, GLU35, ASP38, TYR41, LYS353, ASP355, ARG559 |
| L611F-ACE2 | Linker | −30.7 | 9 | ARG403, GLU406, LYS417, TYR453, GLN474, ASN487, TYR489, THR500, TYR505 | SER19, GLN24, ASP30, ASP38, GLN42, ASN49, LYS453 |
| A879S-ACE2 | S2 | −48.06 | 9 | ARG403, LYS417, TYR453, GLU484, ASN501, GLY502, TYR505 | GLN24, LYS31, GLU35, GLU75, MET82, TYR83, LYS353 |
| C1247F-ACE2 | TM | −54.27 | 13 | ARG403, GLY446, TYR449, TYR453, GLU484, GLY485, CYS488, GLN493, SER494, THR500, ASN501 | GLN24, LYS31, HIS34, GLU35, ASP38, GLU75, GLN76, THR78, GLN81, TYR83, LYS353 |
| C1254F-ACE2 | −40.78 | 8 | ARG403, GLU406, ARG408, LYS417, TYR449, ASN487, ASN501, VAL503 | GLN24, GLN42, ASN49, GLN325, ASN330, LYS353, ASP355 |