sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.550 Å
X-ray
2006-03-14
| Name: | Serine/threonine-protein kinase TAO2 |
|---|---|
| ID: | TAOK2_RAT |
| AC: | Q9JLS3 |
| Organism: | Rattus norvegicus |
| Reign: | Eukaryota |
| TaxID: | 10116 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 35.416 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.269 | 597.375 |
| % Hydrophobic | % Polar |
|---|---|
| 49.15 | 50.85 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 68.34 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 46.4531 | 55.4725 | 1.59323 |
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 |
| C1 | CB | ILE- 34 | 4.16 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 34 | 3.91 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 34 | 4.16 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 34 | 3.54 | 0 | Hydrophobic |
| C26 | CZ | PHE- 39 | 4.25 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 42 | 3.8 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 42 | 3.84 | 0 | Hydrophobic |
| C7 | CB | ALA- 55 | 4.2 | 0 | Hydrophobic |
| C14 | CD | LYS- 57 | 3.93 | 0 | Hydrophobic |
| C13 | SD | MET- 105 | 3.77 | 0 | Hydrophobic |
| N1 | O | GLU- 106 | 2.91 | 157.28 | H-Bond (Ligand Donor) |
| O5 | N | CYS- 108 | 2.69 | 161.29 | H-Bond (Protein Donor) |
| N4 | O | GLY- 155 | 3.04 | 169.78 | H-Bond (Ligand Donor) |
| C27 | CD1 | LEU- 158 | 3.96 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 158 | 3.85 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 158 | 3.81 | 0 | Hydrophobic |
| C15 | CB | ASP- 169 | 3.81 | 0 | Hydrophobic |
| C1 | CD | LYS- 314 | 3.89 | 0 | Hydrophobic |
