Table 1 Change in binding free energy related to mutations in receptor-binding domain of the spike protein
Wild type | Position | Mutant type | Mutants | Distance to interface | ΔΔGwild-mutation (kcal/mol) | Affinity |
|---|---|---|---|---|---|---|
From 26 December, 2019 to 8 March, 2020 | ||||||
ARG | 509 | LYS | R509K | 15.117 | -0.78 | Decreasing |
PHE | 338 | LEU | F338L | 25.998 | -0.776 | Decreasing |
TYR | 508 | HIS | Y508H | 8.916 | -0.595 | Decreasing |
GLU | 516 | GLN | E516Q | 32.457 | -0.556 | Decreasing |
HIS | 519 | PRO | H519P | 40.899 | -0.534 | Decreasing |
HIS | 519 | GLN | H519Q | 40.899 | -0.502 | Decreasing |
GLY | 476 | SER | G476S | 3.806 | -0.433 | Decreasing |
ASN | 439 | LYS | N439K | 7.234 | -0.331 | Decreasing |
ASP | 467 | VAL | D467V | 14.986 | -0.291 | Decreasing |
VAL | 510 | LEU | V510L | 16.548 | -0.27 | Decreasing |
GLN | 409 | GLU | Q409E | 9.46 | -0.253 | Decreasing |
LYS | 378 | ARG | K378R | 19.35 | -0.245 | Decreasing |
ARG | 408 | ILE | R408I | 10.586 | -0.199 | Decreasing |
ASP | 405 | VAL | D405V | 7.48 | -0.196 | Decreasing |
ILE | 468 | THR | I468T | 14.973 | -0.177 | Decreasing |
ILE | 472 | VAL | I472V | 8.123 | -0.177 | Decreasing |
SER | 477 | GLY | S477G | 4.97 | -0.172 | Decreasing |
GLY | 446 | VAL | G446V | 3.279 | -0.158 | Decreasing |
GLN | 414 | ALA | Q414A | 15.173 | -0.118 | Decreasing |
LYS | 458 | ASN | K458N | 9.745 | -0.089 | Decreasing |
VAL | 483 | ALA | V483A | 9.719 | -0.053 | Decreasing |
SER | 438 | PHE | S438F | 11.54 | -0.039 | Decreasing |
VAL | 483 | ILE | V483I | 9.719 | -0.026 | Decreasing |
ALA | 372 | SER | A372S | 15.674 | -0.023 | Decreasing |
ASP | 364 | TYR | D364Y | 28.736 | -0.021 | Decreasing |
ALA | 475 | VAL | A475V | 2.813 | -0.001 | Decreasing |
ALA | 522 | VAL | A522V | 41.819 | 0.024 | Increasing |
PRO | 491 | ARG | P491R | 6.013 | 0.033 | Increasing |
LYS | 458 | ARG | K458R | 9.745 | 0.042 | Increasing |
VAL | 341 | ILE | V341I | 23.363 | 0.045 | Increasing |
ALA | 522 | SER | A522S | 41.819 | 0.088 | Increasing |
ALA | 435 | SER | A435S | 15.197 | 0.148 | Increasing |
ASN | 354 | ASP | N354D | 20.704 | 0.168 | Increasing |
ALA | 520 | SER | A520S | 42.138 | 0.177 | Increasing |
ALA | 348 | THR | A367T | 16.047 | 0.204 | Increasing |
VAL | 367 | PHE | V367F | 23.608 | 0.235 | Increasing |
GLN | 414 | GLU | Q414E | 15.173 | 0.252 | Increasing |
ILE | 468 | PHE | I468F | 14.973 | 0.256 | Increasing |
From 9 March, 2020 to 30 November, 2020 | ||||||
PHE | 490 | LEU | F490L | 3.825 | -0.791 | Decreasing |
LYS | 417 | ARG | K417R | 2.862 | -0.487 | Decreasing |
ASN | 439 | LYS | N439K§ | 7.234 | -0.331 | Decreasing |
ASN | 354 | LYS | N354K | 20.704 | -0.294 | Decreasing |
PHE | 490 | SER | F490S | 3.825 | -0.239 | Decreasing |
SER | 373 | LEU | S373L | 14.013 | -0.203 | Decreasing |
VAL | 382 | LEU | V382L | 30.232 | -0.202 | Decreasing |
GLU | 484 | LYS | E484K | 4.184 | -0.154 | Decreasing |
THR | 385 | ILE | T385I | 28.446 | -0.128 | Decreasing |
ARG | 408 | LYS | R408K | 10.586 | -0.127 | Decreasing |
SER | 494 | PRO | S494P | 6.031 | -0.095 | Decreasing |
VAL | 483 | ALA | V483A | 9.719 | -0.053 | Decreasing |
THR | 478 | LYS | T478K | 7.571 | -0.028 | Decreasing |
ALA | 475 | VAL | A475V§ | 2.813 | -0.001 | Decreasing |
PRO | 384 | SER | P384S | 26.132 | 0.01 | Increasing |
SER | 469 | PRO | S469P | 12.248 | 0.02 | Increasing |
SER | 459 | TYR | S459Y | 11.205 | 0.02 | Increasing |
ARG | 346 | LYS | R346K | 16.314 | 0.022 | Increasing |
ASN | 354 | SER | N354S | 20.704 | 0.033 | Increasing |
PRO | 521 | ARG | P521R | 42.427 | 0.036 | Increasing |
SER | 514 | PHE | S514F | 26.529 | 0.041 | Increasing |
ALA | 522 | SER | A522S§ | 41.819 | 0.088 | Increasing |
SER | 477 | ASN | S477N | 4.97 | 0.227 | Increasing |
VAL | 367 | PHE | V367F§ | 23.608 | 0.235 | Increasing |
ALA | 522 | GLU | A522E | 41.819 | 0.409 | Increasing |
ASN | 501 | THR | N501T | 3.115 | 0.87 | Increasing |