Table 2 Binding affinities, interaction types, bond types, and bond distances between some compounds and the receptor
Complex | Binding affinity (kcal/mol) | Amino acid | Bond type | Interaction | Distance (A0) |
|---|---|---|---|---|---|
30 | − 5.9 | LEU360 | Hydrogen bond | Conventional hydrogen bond | 2.19527 |
LEU360 | Hydrogen bond | Conventional hydrogen bond | 2.08848 | ||
VAL319 | Hydrogen bond | Carbon hydrogen bond | 3.03818 | ||
SER361 | Hydrogen bond | Pi-donor hydrogen bond | 3.21568 | ||
VAL319 | Hydrophobic | Alkyl | 5.40031 | ||
TRP239 | Hydrophobic | Pi-alkyl | 5.30319 | ||
TRP239 | Hydrophobic | Pi-alkyl | 4.57531 | ||
12 | − 7.2 | GLY432 | Hydrogen bond | Conventional hydrogen bond | 2.96575 |
GLY432 | Hydrophobic | Amide-Pi stacked | 3.88004 | ||
ILE303 | Hydrophobic | Alkyl | 5.23513 | ||
LYS306 | Hydrophobic | Alkyl | 4.84663 | ||
ARG383 | Hydrophobic | Alkyl | 5.07109 | ||
PRO384 | Hydrophobic | Alkyl | 5.29712 | ||
ALA433 | Hydrophobic | Pi-alkyl | 4.14051 | ||
ALA436 | Hydrophobic | Pi-alkyl | 5.48801 | ||
18 | − 7.3 | GLU311 | Hydrogen bond | Conventional hydrogen bond | 2.10982 |
ARG429 | Hydrogen bond | Conventional hydrogen bond | 2.68544 | ||
GLY307 | Hydrogen bond | Conventional hydrogen bond | 2.97669 | ||
GLU311 | Hydrogen bond | Conventional hydrogen bond | 2.85424 | ||
VAL458 | Hydrogen bond | Carbon hydrogen bond | 3.34145 | ||
ILE303 | Hydrophobic | Alkyl | 5.28774 | ||
LYS306 | Hydrophobic | Alkyl | 4.9622 | ||
ARG383 | Hydrophobic | Alkyl | 5.40494 | ||
PRO384 | Hydrophobic | Alkyl | 4.84454 | ||
PRO384 | Hydrophobic | Alkyl | 5.15235 | ||
ALA436 | Hydrophobic | Pi-alkyl | 4.91503 | ||
15 | − 7.4 | GLU311 | Hydrogen bond | Conventional hydrogen bond | 2.15506 |
ARG429 | Hydrogen bond | Conventional hydrogen bond | 2.57929 | ||
GLU311 | Hydrogen bond | Conventional hydrogen bond | 2.76094 | ||
VAL458 | Hydrogen bond | Carbon hydrogen bond | 3.37649 | ||
ILE303 | Hydrophobic | Alkyl | 5.43788 | ||
LYS306 | Hydrophobic | Alkyl | 5.04683 | ||
ARG383 | Hydrophobic | Alkyl | 5.3858 | ||
PRO384 | Hydrophobic | Alkyl | 5.11068 | ||
PRO384 | Hydrophobic | Alkyl | 4.78448 | ||
PRO384 | Hydrophobic | Alkyl | 4.75312 | ||
17 | − 7.4 | GLY432 | Conventional hydrogen bond | Alkyl | 2.88081 |
GLY432 | Carbon hydrogen bond | 3.57426 | |||
GLY432 | Hydrophobic | Alkyl | 3.93288 | ||
ILE303 | Hydrophobic | Alkyl | 5.3903 | ||
LYS306 | Hydrophobic | Alkyl | 5.01206 | ||
ARG383 | Hydrophobic | Alkyl | 4.96917 | ||
PRO384 | Hydrophobic | Alkyl | 5.19799 | ||
ARG429 | Hydrophobic | Alkyl | 5.05991 | ||
MET430 | Hydrophobic | Alkyl | 5.44203 | ||
ALA433 | Hydrophobic | Pi-alkyl | 4.23025 | ||
ALA436 | Hydrophobic | Pi-alkyl | 5.44549 |