sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2013-03-12
| Name: | Serine/threonine-protein kinase TBK1 |
|---|---|
| ID: | TBK1_MOUSE |
| AC: | Q9WUN2 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 91.234 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.387 | 1390.500 |
| % Hydrophobic | % Polar |
|---|---|
| 57.77 | 42.23 |
| According to VolSite | |
| HET Code: | SU6 |
|---|---|
| Formula: | C18H17N2O3 |
| Molecular weight: | 309.339 g/mol |
| DrugBank ID: | DB12072 |
| Buried Surface Area: | 55.75 % |
| Polar Surface area: | 85.02 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 26.2544 | 17.8473 | 12.7133 |
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 |
| C6 | CD2 | LEU- 15 | 4.42 | 0 | Hydrophobic |
| C8 | CB | LEU- 15 | 3.87 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 15 | 3.67 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 23 | 4.39 | 0 | Hydrophobic |
| C14 | CB | ALA- 36 | 3.75 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 68 | 4.35 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 68 | 4.41 | 0 | Hydrophobic |
| C16 | SD | MET- 86 | 3.46 | 0 | Hydrophobic |
| N2 | O | GLU- 87 | 2.85 | 151.38 | H-Bond (Ligand Donor) |
| C6 | CZ | PHE- 88 | 4.23 | 0 | Hydrophobic |
| O3 | N | CYS- 89 | 2.62 | 162.35 | H-Bond (Protein Donor) |
| C2 | CG2 | THR- 96 | 4.47 | 0 | Hydrophobic |
| O2 | OG1 | THR- 96 | 3.12 | 170.36 | H-Bond (Protein Donor) |
| C10 | CE | MET- 142 | 3.68 | 0 | Hydrophobic |
| C13 | CE | MET- 142 | 4.17 | 0 | Hydrophobic |
| C14 | CG | MET- 142 | 4.38 | 0 | Hydrophobic |
| C18 | SD | MET- 142 | 4.42 | 0 | Hydrophobic |
| C16 | CB | THR- 156 | 3.97 | 0 | Hydrophobic |
| C17 | CG2 | THR- 156 | 4.08 | 0 | Hydrophobic |
