sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2012-04-25
| 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: | 60.057 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.344 | 580.500 |
| % Hydrophobic | % Polar |
|---|---|
| 51.16 | 48.84 |
| According to VolSite | |
| HET Code: | BX7 |
|---|---|
| Formula: | C23H26IN7O2S |
| Molecular weight: | 591.468 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.88 % |
| Polar Surface area: | 139.52 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 70.2795 | -1.85239 | 94.2761 |
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 |
| C18 | CD2 | LEU- 15 | 4.32 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 15 | 4.35 | 0 | Hydrophobic |
| C21 | CB | LEU- 15 | 4.16 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 15 | 4.13 | 0 | Hydrophobic |
| C25 | CB | LEU- 15 | 3.71 | 0 | Hydrophobic |
| I01 | CG1 | VAL- 23 | 4.38 | 0 | Hydrophobic |
| S02 | CG2 | VAL- 23 | 3.73 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 23 | 4.16 | 0 | Hydrophobic |
| C28 | CG1 | VAL- 23 | 4.23 | 0 | Hydrophobic |
| I01 | CB | ALA- 36 | 4.49 | 0 | Hydrophobic |
| C28 | CB | ALA- 36 | 3.75 | 0 | Hydrophobic |
| I01 | CE | MET- 86 | 3.54 | 0 | Hydrophobic |
| N08 | O | CYS- 89 | 3.01 | 130.96 | H-Bond (Ligand Donor) |
| N11 | N | CYS- 89 | 3.32 | 139.39 | H-Bond (Protein Donor) |
| N06 | O | PRO- 90 | 3.15 | 153.32 | H-Bond (Ligand Donor) |
| C19 | CE | MET- 142 | 3.96 | 0 | Hydrophobic |
| C22 | CE | MET- 142 | 3.42 | 0 | Hydrophobic |
| C25 | CE | MET- 142 | 3.52 | 0 | Hydrophobic |
| I01 | CG2 | THR- 156 | 4.26 | 0 | Hydrophobic |
