sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.610 Å
X-ray
2012-03-16
| Name: | Coniferyl alcohol 9-O-methyltransferase |
|---|---|
| ID: | A6XNE6_9ROSI |
| AC: | A6XNE6 |
| Organism: | Linum nodiflorum |
| Reign: | Eukaryota |
| TaxID: | 407264 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 86 % |
| B | 14 % |
| B-Factor: | 17.472 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.310 | 1306.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.14 | 41.86 |
| According to VolSite | |
| HET Code: | N7I |
|---|---|
| Formula: | C10H12O3 |
| Molecular weight: | 180.200 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 79.7 % |
| 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 |
|---|---|---|
| 13.5781 | -18.4321 | -42.3254 |
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 |
| C2 | CD1 | LEU- 118 | 4.22 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 118 | 4.11 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 118 | 3.65 | 0 | Hydrophobic |
| C2 | SG | CYS- 121 | 3.64 | 0 | Hydrophobic |
| O2 | OG | SER- 122 | 2.67 | 156.85 | H-Bond (Ligand Donor) |
| C2 | CD1 | LEU- 127 | 3.68 | 0 | Hydrophobic |
| C2 | CE2 | PHE- 175 | 4.1 | 0 | Hydrophobic |
| C10 | SD | MET- 179 | 4.13 | 0 | Hydrophobic |
| C7 | CE | MET- 179 | 3.76 | 0 | Hydrophobic |
| C10 | CD2 | TRP- 268 | 3.73 | 0 | Hydrophobic |
| C10 | SG | CYS- 271 | 3.99 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 322 | 3.72 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 325 | 3.56 | 0 | Hydrophobic |
| C10 | CZ | PHE- 326 | 4.18 | 0 | Hydrophobic |
| C2 | CZ | PHE- 329 | 3.81 | 0 | Hydrophobic |
