Table 1.
Statistical analysis of intermolecular contacts on the Hirshfeld interface between the PPR moiety of the KDKPPR peptide and NRP1-b1.
| Atom Type | C | Hc | N | Ho/n | O | W # |
|---|---|---|---|---|---|---|
| surface_peptide | 8.8 | 42.7 | 5.5 | 22.9 | 20.1 | 0 |
| surface_protein | 21.4 | 30.0 | 1.2 | 15.6 | 15.9 | 16.0 |
| C | 1.4 | 21.3 | 1.3 | 3.4 | 0.4 | 1.0 |
| Hc | 10.3 | 3.5 | 7.2 | 15.3 | 4.8 | |
| N | 0 | 0.5 | 0.2 | 1.3 | ||
| Ho/n | C XY | (%) | 1.6 | 17.4 | 6.9 | |
| O | 0.3 | 2.0 | ||||
| C | 0.75 | 1.80 | 1.02 | 0.54 | 0.08 | 0.73 |
| Hc | 0.81 | 1.62 | 0.53 | 1.20 | 0.70 | |
| N | 0 | 0.40 | 0.17 | 1.44 | ||
| Ho/n | E XY | 0.44 | 2.58 | 1.88 | ||
| O | 0.09 | 0.64 | ||||
| Hphob | Hphil | Hphob * Hphil | ||||
| surface % | peptide | 57.1 | 43.0 | |||
| surface % | protein | 52.6 | 47.4 | |||
| contacts | % | 37.8 | 28.2 | 34.0 | ||
| enrichment | 1.26 | 1.38 | 0.69 |
* The Hirshfeld surface was limited to the regions where the electron density is larger than 0.0013 e/Å3 in order to omit the peptide surface exposed to the solvent. # Oxygen atom of water molecules. The second and third rows show the chemical content on the Hirshfeld surface. The next rows show the % CXY of the contact types on the surface, followed by their enrichment ratios. The major surface components, the CXY contacts and the significantly enriched contacts (E > 1) are highlighted in bold characters. In the lower part of the table, the atoms are grouped into hydrophobic (Hphob) and hydrophilic (Hphil) atoms.