Table 5.
The active amino residues, reactive atom of ligands, bond length (A0), and type of interactions of phytoconstituents with glucokinase enzyme (1V4S)
| Active amino residue | Atom from ligand | Bond length (A0) | Bond category | Bond types |
|---|---|---|---|---|
| Native ligand | ||||
| ASP78 | H | 2.04258 | Hydrogen bond | Conventional hydrogen bond |
| LYS169 | F | 2.60065 | Hydrogen bond; halogen | Conventional hydrogen bond; halogen (Fluorine) |
| THR228 | S | 2.20855 | Hydrogen bond | Conventional hydrogen bond |
| THR228 | F | 3.75081 | Carbon hydrogen bond | |
| ARG85 | Pi-Orbitals | 3.56863 | Electrostatic | Pi-Cation |
| ASP205 | 3.9455 | Pi-Anion | ||
| ASP409 | 3.70544 | |||
| Apigenin | ||||
| TYR215 | O | 2.06298 | Hydrogen bond | Conventional hydrogen bond |
| TYR215 | O | 2.15918 | ||
| TYR214 | H | 3.00628 | Pi-Donor hydrogen bond | |
| VAL455 | Pi-Orbitals | 3.86479 | Hydrophobic | Pi-Sigma |
| TYR214 | 5.11899 | Pi-Pi T-shaped | ||
| PRO66 | 4.99697 | Pi-Alkyl | ||
| ILE211 | 5.46378 | |||
| VAL455 | 4.74718 | |||
| ILE211 | 4.92959 | |||
| VAL62 | 4.80355 | |||
| PRO66 | 5.06 | |||
| VAL452 | 5.03778 | |||
| ALA456 | 4.9239 | |||
| Ferulic acid | ||||
| TYR61 | H | 2.0266 | Hydrogen bond | Conventional hydrogen bond |
| ILE211 | Pi-Orbitals | 4.61546 | Hydrophobic | Pi-Alkyl |
| VAL452 | 4.8904 | |||
| VAL455 | 4.64867 | |||
| Genkwanin | ||||
| ILE159 | C-H | 3.78006 | Hydrophobic | Pi-Sigma |
| ILE159 | C-H | 3.77297 | ||
| VAL455 | C-H | 3.87537 | ||
| ALA456 | Pi-orbitals | 4.63516 | Pi-Alkyl | |
| ALA456 | 4.89221 | |||
| LYS459 | 5.06083 | |||
| VAL62 | 5.08219 | |||
| PRO66 | 5.00443 | |||
| ILE159 | 5.34614 | |||
| VAL452 | 5.4002 | |||
| ALA456 | 4.7483 | |||
| p-Coumaric acid | ||||
| TYR61 | H | 1.86828 | Hydrogen bond | Conventional hydrogen bond |
| TYR215 | O | 2.07668 | ||
| ILE211 | Pi-Orbitals | 4.58608 | Hydrophobic | Pi-Alkyl |
| VAL452 | 4.8732 | |||
| VAL455 | 4.66716 | |||
| Protocatechuic acid | ||||
| THR65 | O | 2.3016 | Hydrogen bond | Conventional hydrogen bond |
| TYR215 | O | 2.70823 | ||
| VAL452 | O | 3.71031 | Carbon hydrogen bond | |
| ILE211 | Pi-Orbitals | 3.47995 | Hydrophobic | Pi-Sigma |
| TYR214 | 5.12043 | Pi-Pi T-shaped | ||
| Syringic acid | ||||
| ASP205 | H | 2.69294 | Hydrogen bond | Conventional hydrogen bond |
| ARG85 | O | 2.33855 | ||
| ARG85 | O | 2.66692 | ||
| LYS169 | O | 2.52862 | ||
| ASP409 | Methyl C | 3.28918 | Carbon Hydrogen Bond | |
| ASN83 | 3.59997 | |||
| ASP78 | Pi-Orbitals | 3.71563 | Electrostatic | Pi-Anion |
| Vanillic acid | ||||
| LEU25 | O | 2.5621 | Hydrogen bond | Conventional hydrogen bond |
| SER373 | O | 1.95412 | ||
| THR376 | Pi-Orbitals | 3.61887 | Hydrophobic | Pi-Sigma |