Table 2.
GBPM scores, average values and quartile distribution of ACE2 relevant AAs in three PDB models. GBPM scores and average values are reported in kcal/mol.
| Residue | # | PDB entries |
GBPM |
||||
|---|---|---|---|---|---|---|---|
| 6LZG | 6M0J | 6VW1-A | 6VW1-B | Average score |
Quartile | ||
| SER | 19 | –31.45 | –26.08 | –53.61 | –79.33 | –47.62 | Q1 |
| GLN | 24 | –31.15 | –23.62 | –34.15 | –85.23 | –43.54 | Q1 |
| THR | 27 | –16.93 | –32.58 | –38.70 | –16.65 | –26.22 | Q2 |
| PHE | 28 | –20.68 | –25.02 | –14.10 | –27.48 | –21.82 | Q2 |
| ASP | 30 | 0.00 | –17.01 | 0.00 | 0.00 | –4.25 | Q3 |
| LYS | 31 | –84.06 | –43.67 | –32.98 | –46.60 | –51.83 | Q1 |
| HIS | 34 | 0.00 | –30.42 | –27.78 | –67.56 | –31.44 | Q2 |
| GLU | 35 | –11.73 | 0.00 | 0.00 | –19.40 | –7.78 | Q2 |
| GLU | 37 | –11.58 | –20.36 | –11.83 | –20.52 | –16.07 | Q2 |
| ASP | 38 | –41.09 | –40.52 | –25.75 | –34.16 | –35.38 | Q2 |
| TYR | 41 | –52.50 | –75.07 | –62.35 | –76.07 | –66.50 | Q1 |
| GLN | 42 | –36.78 | –37.15 | –28.53 | −63.49 | –41.49 | Q2 |
| LEU | 45 | –12.80 | –16.43 | 0.00 | –16.20 | –11.36 | Q2 |
| LEU | 79 | 0.00 | 0.00 | 0.00 | –5.99 | –1.50 | Q3 |
| MET | 82 | 0.00 | 0.00 | –6.36 | –6.00 | –3.09 | Q3 |
| TYR | 83 | –40.50 | –66.29 | –57.86 | –60.81 | –56.37 | Q1 |
| GLU | 329 | 0.00 | 0.00 | 0.00 | –17.25 | –4.31 | Q3 |
| ASN | 330 | –11.84 | –5.92 | –11.82 | –6.04 | –8.91 | Q2 |
| GLY | 352 | –1.97 | –8.36 | –8.86 | –14.66 | –8.46 | Q2 |
| LYS | 353 | –79.38 | –70.11 | –120.73 | –46.03 | –79.06 | Q1 |
| GLY | 354 | –21.87 | –31.15 | –12.74 | –15.25 | –20.25 | Q2 |
| ASP | 355 | –68.95 | –81.24 | –57.99 | –89.12 | –74.33 | Q1 |
| ARG | 357 | 0.00 | –4.99 | 0.00 | 0.00 | –1.25 | Q3 |
| ALA | 386 | 0.00 | 0.00 | –4.85 | 0.00 | –1.21 | Q4 |
| ARG | 393 | 0.00 | 0.00 | –4.85 | 0.00 | –1.21 | Q4 |