sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.470 Å
X-ray
2011-08-29
| Name: | (Iso)eugenol O-methyltransferase |
|---|---|
| ID: | IEMT_CLABR |
| AC: | O04385 |
| Organism: | Clarkia breweri |
| Reign: | Eukaryota |
| TaxID: | 36903 |
| EC Number: | 2.1.1.146 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 18.470 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.689 | 1069.875 |
| % Hydrophobic | % Polar |
|---|---|
| 68.14 | 31.86 |
| According to VolSite | |
| HET Code: | N7I |
|---|---|
| Formula: | C10H12O3 |
| Molecular weight: | 180.200 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71 % |
| Polar Surface area: | 49.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -11.1932 | 2.06223 | 34.5364 |
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 |
| C10 | CD2 | LEU- 133 | 4.13 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 139 | 4.06 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 165 | 3.99 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 165 | 3.32 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 165 | 3.53 | 0 | Hydrophobic |
| C3 | CZ | PHE- 166 | 3.28 | 0 | Hydrophobic |
| C10 | CE1 | PHE- 179 | 4.39 | 0 | Hydrophobic |
| C1 | CE1 | PHE- 179 | 3.39 | 0 | Hydrophobic |
| C10 | CE | MET- 183 | 4.3 | 0 | Hydrophobic |
| C2 | CB | ASP- 273 | 4.27 | 0 | Hydrophobic |
| C4 | CB | ASP- 273 | 4.13 | 0 | Hydrophobic |
| O2 | OD2 | ASP- 273 | 3.17 | 130.31 | H-Bond (Ligand Donor) |
| C2 | SD | MET- 323 | 3.5 | 0 | Hydrophobic |
| C4 | CE | MET- 323 | 4.11 | 0 | Hydrophobic |
| C5 | SD | MET- 323 | 3.88 | 0 | Hydrophobic |
| C2 | CB | TYR- 326 | 4.39 | 0 | Hydrophobic |
| C6 | CB | TYR- 326 | 3.29 | 0 | Hydrophobic |
| C2 | CB | ASN- 327 | 4.22 | 0 | Hydrophobic |
| C2 | CG | PRO- 328 | 4.26 | 0 | Hydrophobic |
