Table 2 Molecular interactions present in the docked poses and the amino acids involved
SN | H bond | Bond length (Å) for H bond | C–H bond | Alkyl | Pi-alkyl | Pi-Pi | Pi-cation | Pi-sulfur/sigma | Halo-bond |
|---|---|---|---|---|---|---|---|---|---|
28 | CYS532 CYS532 ASP594 CYS532 | 2.43662 2.28681 2.80928 2.22688 | ASP594 | VAL502 LEU505 ILE527 | LYS483 LEU505 ILE527 LYS483 LEU514 VAL471 ALA481 LEU514 CYS532 VAL471 | TRP531 PHE583 PHE583 | GLU501 | ||
N1 | CYS532 CYS532 GLY596 CYS532 | 2.32682 2.28851 2.81173 2.25834 | LYS483 VAL502 LEU505 ILE527 | PHE468 PHE498 LEU505 LYS483 LEU514 VAL471 ALA481 LEU514 CYS532 VAL471 ALA481 | TRP531 PHE583 PHE583 | ILE527 | GLU501 ASP594 | ||
N2 | SER536 ASP594 ILE527 | 2.81389 1.5465 2.40925 | SER535 GLY593 GLY534 | VAL471 ALA481 CYS532 VAL471 ALA481 LYS483 LEU514 LYS483 LEU514 | TRP531 | LYS483 | GLY534 | ||
N3 | ASP594 PHE595 GLY596 GLY534 | 2.49798 2.78101 1.90411 2.04787 | SER535 GLY593 ASP594 GLY596 HIS539 | LEU505 ILE527 LYS483 ILE527 | LYS483 LEU514 ALA481 CYS532 | PHE583 | LYS483 | ||
Vem | CYS532 GLY596 GLN530 | 1.69013 2.06126 1.74262 | ASP594 GLY596 CYS532 THR529 | LEU505 ILE527 | PHE595 LYS483 ALA481 LEU514 CYS532 ALA481 CYS532 | TRP531 PHE583 | LYS483 | ALA481 |