Ligand-receptor (3IKA) | Binding affinity (kcal/mol) | Hydrogen bond | Bond distance (Å) | Hydrophobic and electrostatic interactions |
---|---|---|---|---|
3 | − 8.4 | GLN791, UNK1, LYS745, CYS797, & GLY796 | 2.76935, 2.67256, 2.19566, 2.86768, & 3.27741 | UNK1, LYS745, VAL726 (2), LYS745, & PHE723 |
5 | − 9.1 | GLN791, LYS745, CYS797, ASN842, PRO794, & GLY796 | 2.8768, 2.83195, 2.80635, 3.65564, 3.22827, & 3.2556 | ASP855 (2), LEU718, VAL726 (2), & PHE723 |
6 | − 9.3 | GLN791, PRO794, & GLY796 | 2.87813, 3.44185, & 3.37399 | LYS745, ASP855, PHE723, LEU718, & VAL726 |
7 | − 9 | GLN791, ASP855, CYS797, ASN842, PRO794, & GLY796 | 2.98981, 2.09941, 2.78308, 3.61807, 3.31544, & 3.23449 | ASP855, VAL726 (2), LEU718, & PHE723 |
8 | − 9.1 | GLN791, ASP855 PRO794, & GLY796 | 2.92147, 2.69743, 3.3526, & 3.30683 | LYS745, LEU718, & VAL726 |
9 | − 8.3 | UNK1 | 3.48721 | LEU718 (2), LYS728, LEU792, VAL726, LEU844, & PHE723 |
12 | − 8.5 | GLN791, PRO794, & GLY796 | 2.91912, 3.33444, & 3.32438 | ASP855, LYS745 (2), VAL726 (2), LEU718, & PHE723 |
22 | − 8.8 | GLN791, GLN791, ARG841, PRO794, & GLY796 | 3.04006, 3.10979, 3.52195, 3.44184, & 3.31464 | LYS745, ASP855, PHE723, LEU718, VAL726, & LYS745 |
29 | − 8.7 | GLN791, PRO794, & GLY796 | 2.93488, 3.37212, & 3.30043 | ASP855, LYS745 (2), LEU718, ARG841, VAL726 (2), & PHE723 |
34 | − 8.6 | GLN791, PRO794, GLY796, & ARG841 | 2.89571, 3.36852, 3.34267, & 3.44426 | ASP855, LYS745 (2), LEU718, VAL726 (2), & PHE723 |