Table 4.
Interactions between RIPK2 (from PDB ID 4C8B) and the following compounds are shown, after docking calculations: ZINC90174766, ZINC91725665, ZINC69431616, ZINC12230819, ZINC12230826, ZINC12230756, ZINC69431621, ZINC90174764, ZINC91881108, ZINC69349687, ZINC91725663, ZINC89571615, ZINC87131463 and ZINC81021663.
| Compound | Amino Acid | Type | Distance (Å) | Binding Affinity (in kcal/mol) |
|---|---|---|---|---|
| ZINC90174766 | LEU70 | π-Alkyl | 5.12 | −11.00 |
| ALA163 | πAlkyl | 4.77 | ||
| LEU79 | π-Alkyl | 5.23 | ||
| ALA45 | π-Alkyl | 3.71 | ||
| VAL32 | π-Alkyl | 5.14 | ||
| ZINC91725665 | VAL32 | Alkyl | 4.12 | −10.80 |
| ALA45 | Alkyl | 3.04 | ||
| LEU79 | Alkyl | 4.42 | ||
| LYS47 | π-Alkyl | 4.55 | ||
| ALA163 | Alkyl | 2.94 | ||
| GLU66 | Hydrogen Bond | 2.54 | ||
| ILE69 | π-Alkyl | 5.11 | ||
| LEU70 | π-Alkyl | 4.37 | ||
| LYS47 | π-Alkyl | 5.29 | ||
| ZINC69349685 | LEU79 | Alkyl | 5.06 | −10.40 |
| ALA163 | π-Alkyl | 5.48 | ||
| ILE69 | π-Alkyl | 4.56 | ||
| ZINC69431616 | VAL32 | π-Alkyl | 5.10 | −10.20 |
| ALA45 | π-Alkyl | 3.65 | ||
| LEU79 | π-Alkyl | 5.40 | ||
| LEU70 | π-Alkyl | 4.28 | ||
| ZINC12230819 | GLU66 | Hydrogen Bond | 2.71 | −9.80 |
| ILE69 | π-Alkyl | 5.44 | ||
| LYS47 | Hydrogen Bond | 2.79 | ||
| LYS47 | Hydrogen Bond | 3.03 | ||
| ZINC12230826 | LYS47 | Hydrogen Bond | 2.81 | −9.80 |
| LYS47 | Hydrogen Bond | 2.64 | ||
| GLU66 | Hydrogen Bond | 2.54 | ||
| GLU66 | Hydrogen Bond | 3.32 | ||
| HIS144 | π-Alkyl | 3.23 | ||
| ZINC12230756 | LYS47 | Hydrogen Bond | 2.78 | −8.50 |
| LYS47 | Hydrogen Bond | 2.33 | ||
| GLU66 | Hydrogen Bond | 2.43 | ||
| LEU70 | Alkyl | 4.82 | ||
| ILE69 | π-Alkyl | 5.10 | ||
| VAL32 | π-Alkyl | 5.04 | ||
| ALA45 | π-Alkyl | 4.57 | ||
| LYS47 | π-Alkyl | 4.55 | ||
| LEU79 | π-Alkyl | 5.39 | ||
| ZINC91881108 | ASP164 | Hydrogen Bond | 2.53 | −8.10 |
| ILE162 | Hydrogen Bond | 2.18 | ||
| GLU66 | Hydrogen Bond | 2.28 | ||
| ALA45 | Alkyl | 3.84 | ||
| ALA163 | Alkyl | 4.54 | ||
| LEU70 | Alkyl | 5.24 | ||
| LEU79 | Alkyl | 4.75 | ||
| VAL32 | Alkyl | 4.31 | ||
| LYS47 | Alkyl | 4.39 | ||
| ZINC69349687 | ALA163 | π-Alkyl | 5.08 | −8.00 |
| VAL32 | π-Alkyl | 4.78 | ||
| ALA45 | π-Alkyl | 5.27 | ||
| LYS47 | π-Alkyl | 4.84 | ||
| LEU79 | π-Alkyl | 5.33 | ||
| ALA163 | π-Alkyl | 5.45 | ||
| ZINC89571615 | LYS47 | Hydrogen Bond | 2.52 | −7.90 |
| GLU66 | Hydrogen Bond | 3.04 | ||
| HIS144 | Hydrogen Bond | 2.70 | ||
| GLU66 | Hydrogen Bond | 2.74 | ||
| LEU70 | Alkyl | 4.93 | ||
| ILE69 | π-Alkyl | 5.38 | ||
| ZINC87131463 | HIS144 | Hydrogen Bond | 3.62 | −7.90 |
| ILE69 | Alkyl | 4.17 | ||
| LEU70 | Alkyl | 3.73 | ||
| ZINC81021663 | ILE162 | Hydrogen Bond | 2.89 | −7.80 |
| LYS47 | Alkyl | 5.02 | ||
| LEU70 | Alkyl | 5.06 | ||
| LEU79 | Alkyl | 5.20 | ||
| ALA163 | Alkyl | 4.00 | ||
| LEU70 | Alkyl | 4.26 | ||
| LEU79 | Alkyl | 4.69 |