Table 4. Final molecular dynamics scores for Zantedeschia aethiopica lipid transfer protein (LTP) docking with lipid ligands.
| LTP | COFACTOR | Molecular Dynamicsa | |||
| Ligand | BS-Score | PDB Hit | RMSD (Å)b | TM-Score | |
| Za-LTP1 | Linoleic Acid (OLA) | 1.54 | 1FK5 | 3.16 | 0.69 |
| Za-LTP2 | Palmitoleic Acid (PAM) | 1.62 | 1UVB | 3.55 | 0.68 |
| Za-LTP3 | Alpha-Linoleic Acid (LNL) | 1.01 | 1FK6 | 10.79c | 0.50 |
a
Data generated by comparing the structure at 0 ns and 50 ns.
b
The RMSD evolution along the time is available in Figure S14.
c
Excluding the polyproline tail, this value is reduced to 4.117.