Table 3. Summary of All possible Contacts Obtained from Docking and LigPlot for the BA–mCCL2 and BA–hCCL2 Complexesa.
| mCCL2 | baicalin | type of interaction & distance | hCCL2 | baicalin | type of interaction & distance |
|---|---|---|---|---|---|
| T16 (Hγ) | O1 | H-bond (2.7 Å) | T16 (Cβ) | C8 | HPI (3.3 Å) |
| T16 (Cβ) | C8 | HPI (3.2 Å) | T16 (Oγ1) | C7 | HPI (3.1 Å) |
| T16 (γO) | C5 | HPI (3.6 Å) | T16 (Hγ1) | O4 | H-bond (2.9 Å) |
| T16 (Cβ) | C4 | HPI (3.8 Å) | N17 (Oδ1) | O11 | H-bond (2.1 Å) |
| S17 (Hγ) | C18 | HPI (3.0 Å) | N17 (2Hδ2) | O11H | H-bond (3.4 Å) |
| S17 (NH) | O1 | H-bond (3.0 Å) | N17 (Oδ1) | O2 | H-bond (2.5 Å) |
| S17 (γOH) | C19 | HPI (3.2 Å) | N17 (NH) | O11H | H-bond (2.7 Å) |
| S17 (NH) | C18 | HPI (3.4 Å) | R18 (Cβ) | C10 | HPI (3.5 Å) |
| K18 (HZ3) | O8 | H-bond (3.5 Å) | R18 (NH) | O11 | H-bond (3.2 Å) |
| K18 (NZ) | O9 | H-bond (3.2 Å) | R18 (NH) | O11H | H-bond (3.3 Å) |
| K18 (HZ2) | O9 | H-bond (2.6 Å) | R24 (NH1) | O8 | H-bond (3.1 Å) |
| K18 (NZ) | O9H | H-bond (3.0 Å) | R24 (Cδ) | C8 | HPI (3.1 Å) |
| K18 (Cδ) | C2 | HPI (3.3 Å) | R24 (NH1) | O8 | H-bond (3.1 Å) |
| M19 (O) | O9H | ES (6.6 Å) | R24 (2HH1) | O8H | H-bond (2.8 Å) |
| I20 (Cδ) | C4 | HPI (3.3 Å) | I20 (Cγ1) | C9 | HPI (3.1 Å) |
| I20 (Cδ) | C3 | HPI (3.2 Å) | I20 (Cγ1) | C10 | HPI (3.2 Å) |
| R24 (NH2) | O4 | H-bond (3.1 Å) | K49 (Nζ) | C5 | HPI (2.9 Å) |
| R24 (1HH2) | O3 | H-bond (3.2 Å) | K49 (Hζ3) | C15 | HPI (2.2 Å) |
| R24 (NH1) | O5 | H-bond (2.9 Å) | K49 (Hζ3) | O6H | H-bond (3.0 Å) |
| R24 (CZ) | C15 | HPI (4.0 Å) | K49 (Hζ2) | O6H | H-bond (3.3 Å) |
| R24 (1HH1) | O10 | H-bond (2.1 Å) | E50 (OA) | C16 | H-bond (3.2 Å) |
| R49 (NH2) | O6 | H-bond (3.1 Å) | I51 (Cγ2) | O1 | H-bond (3.0 Å) |
| R49 (NH2) | O5 | H-bond (2.6 Å) | I51 (Cγ2) | C17 | HPI (3.3 Å) |
| R49 (2HH1) | O5 | H-bond (2.2 Å) | I51 (Cγ2) | C1 | HPI (3.3 Å) |
| R49 (NH1) | O5 | H-bond (2.2 Å) | C52 (NH) | C19 | HPI (2.5 Å) |
| V51 (Cγ1) | C4 | HPI (2.9 Å) | C52 (NH) | C20 | HPI (2.4 Å) |
| V51 (Cβ) | C3 | HPI (3.9 Å) | C52 (NH) | C21 | HPI (2.9 Å) |
a
HPI, H-bond, and ES depict the hydrophobic interaction, hydrogen bond, and electrostatic interaction, respectively.