Table 3.
Peptide sequence docking with CaSR.
| Peptide | Predicted peptide bioactive* | Binding energy (kcal/mol)# |
Total internal (kcal/mol)# |
Hydrogen bonds formed site# | Number of hydrogen bond# |
|---|---|---|---|---|---|
| GPGPM | 0.945631 | −3.67 | −2.71 | ASP574 | 1 |
| RGPPGPM | 0.899236 | −2.94 | −4.5 | ASP569 | 1 |
| PSGGF | 0.939871 | −2.78 | −1.84 | GLU404; ARG312; ASP499 | 3 |
| VGGF | 0.864736 | −2.76 | −3.28 | ASP582 | 1 |
| FSGL | 0.886782 | −2.69 | −3.05 | GLU228; GLU232 | 2 |
| PGSPGPGPR | 0.88636 | −2.65 | −5.01 | ASP238; GLU232; GLU557 | 3 |
| AGPGPM | 0.893418 | −2.59 | −3.81 | GLY329; ARG331; GLU332 | 3 |
| GPTGF | 0.882733 | −2.51 | −3.9 | GLU563; ALA580 | 2 |
| PPSGGF | 0.942908 | −2.1 | −3.59 | GLU756; TRP589 | 4 |
| ASGPPGFA | 0.88438 | −1.03 | −6.55 | ASP574; GLU575 | 2 |
| FPFPLPK | 0.972642 | −0.78 | −8.18 | GLU228 | 1 |
| FDFR | 0.967235 | −0.38 | −4.97 | ASP234 | 1 |
| GPPGFPGAV | 0.889442 | −0.25 | −6.18 | null | null |
| PGPMGPSGPR | 0.865403 | 0.33 | −5.91 | ASP234 | 1 |
| GGFDFSFL | 0.955287 | 2.33 | −7.91 | null | null |
| GPAGPPGPPGPPGPPGPS | 0.944428 | 2.73 | −10.53 | TYR572 | 1 |
| GPAGLMGPPGLG | 0.924925 | 2.77 | −7.38 | null | null |
| GPDGF | 0.940609 | 4.1 | 0 | null | null |
| GPPGPPGPPGPPGPPSGGF | 0.973698 | null | null | null | null |
| GPSGPSGERGPPGPM | 0.897603 | null | null | null | null |
| GERGPPGPMGPPGL | 0.887363 | null | null | null | null |
| GPSGERGPPGPM | 0.861882 | null | null | null | null |
*
PeptideRanker (https://distilldeep.ucd.ie/ PeptideRanker/) is a system peptide database with the predicated value for the bioactivity of peptides. #AutoDock is applied to simulate the binding of different molecules, including binding energy, total internal, as well as the site and number of hydrogen bonds.