sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.610 Å
X-ray
2013-01-24
| Name: | Serine/threonine-protein kinase TBK1 |
|---|---|
| ID: | TBK1_HUMAN |
| AC: | Q9UHD2 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 99.999 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.040 | 624.375 |
| % Hydrophobic | % Polar |
|---|---|
| 47.03 | 52.97 |
| According to VolSite | |
| HET Code: | 1H4 |
|---|---|
| Formula: | C25H32N6O2 |
| Molecular weight: | 448.561 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.51 % |
| Polar Surface area: | 99.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -25.2876 | -16.4056 | 13.1068 |
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 |
| C08 | CB | LEU- 15 | 4.46 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 15 | 4.4 | 0 | Hydrophobic |
| C21 | CB | LEU- 15 | 4.01 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 15 | 3.56 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 23 | 3.97 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 23 | 4.27 | 0 | Hydrophobic |
| C03 | CG2 | VAL- 23 | 3.69 | 0 | Hydrophobic |
| C08 | CB | VAL- 23 | 4.16 | 0 | Hydrophobic |
| C14 | CB | ALA- 36 | 3.73 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 68 | 3.6 | 0 | Hydrophobic |
| C15 | CB | MET- 86 | 3.53 | 0 | Hydrophobic |
| N04 | N | CYS- 89 | 3.49 | 152.74 | H-Bond (Protein Donor) |
| C12 | CE | MET- 142 | 3.96 | 0 | Hydrophobic |
| C07 | SD | MET- 142 | 4.02 | 0 | Hydrophobic |
| C21 | CE | MET- 142 | 4.2 | 0 | Hydrophobic |
| O01 | OG1 | THR- 156 | 3.5 | 171.47 | H-Bond (Protein Donor) |
| C04 | CB | ASP- 157 | 4.19 | 0 | Hydrophobic |
