sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2007-08-24
| Name: | Eugenol synthase 1 |
|---|---|
| ID: | EGS1_OCIBA |
| AC: | Q15GI4 |
| Organism: | Ocimum basilicum |
| Reign: | Eukaryota |
| TaxID: | 39350 |
| EC Number: | 1.1.1.318 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.494 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.518 | 1231.875 |
| % Hydrophobic | % Polar |
|---|---|
| 56.44 | 43.56 |
| According to VolSite | |
| HET Code: | EMF |
|---|---|
| Formula: | C13H16O4 |
| Molecular weight: | 236.264 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 78.51 % |
| Polar Surface area: | 55.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 16.9415 | -4.64947 | 21.0638 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C3 | CG1 | VAL- 114 | 4.28 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 114 | 4.01 | 0 | Hydrophobic |
| O4 | N | VAL- 114 | 3.02 | 157.11 | H-Bond (Protein Donor) |
| C13 | SG | CYS- 153 | 4.15 | 0 | Hydrophobic |
| C11 | CE2 | TYR- 157 | 4.2 | 0 | Hydrophobic |
| C14 | CZ | TYR- 157 | 4.34 | 0 | Hydrophobic |
| C7 | CZ | PHE- 158 | 3.89 | 0 | Hydrophobic |
| C11 | CE2 | PHE- 158 | 3.8 | 0 | Hydrophobic |
| C11 | CZ | TYR- 161 | 4.41 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 261 | 3.76 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 261 | 3.37 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 261 | 4.21 | 0 | Hydrophobic |
| C2 | CG2 | ILE- 261 | 4.05 | 0 | Hydrophobic |
| C12 | CG | LEU- 262 | 3.46 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 265 | 3.88 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 265 | 3.83 | 0 | Hydrophobic |
| C14 | CB | ALA- 312 | 3.54 | 0 | Hydrophobic |
| C8 | CZ | PHE- 314 | 3.74 | 0 | Hydrophobic |
| C14 | C4N | NAP- 401 | 3.56 | 0 | Hydrophobic |
