sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2013-04-09
| Name: | Dual specificity protein kinase TTK |
|---|---|
| ID: | TTK_HUMAN |
| AC: | P33981 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.12.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 63.298 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.094 | 735.750 |
| % Hydrophobic | % Polar |
|---|---|
| 55.96 | 44.04 |
| According to VolSite | |
| HET Code: | ZO6 |
|---|---|
| Formula: | C10H6N2S |
| Molecular weight: | 186.233 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.82 % |
| Polar Surface area: | 54.02 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -0.453 | 42.9522 | 17.7218 |
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 |
| S | CG2 | ILE- 531 | 3.29 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 539 | 4.06 | 0 | Hydrophobic |
| C4 | CB | ALA- 551 | 4.04 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 586 | 3.57 | 0 | Hydrophobic |
| C3 | SD | MET- 602 | 4.16 | 0 | Hydrophobic |
| N1 | N | GLY- 605 | 2.91 | 173.35 | H-Bond (Protein Donor) |
| C7 | CD1 | LEU- 654 | 3.69 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 654 | 4.06 | 0 | Hydrophobic |
