sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.650 Å
X-ray
2013-09-05
| 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: | 97.136 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.066 | 695.250 |
| % Hydrophobic | % Polar |
|---|---|
| 52.91 | 47.09 |
| According to VolSite | |
| HET Code: | 7RO |
|---|---|
| Formula: | C25H27ClN6O3 |
| Molecular weight: | 494.973 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.94 % |
| Polar Surface area: | 94.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -0.564629 | 42.4995 | 128.509 |
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 |
| CL | CD1 | ILE- 531 | 3.48 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 531 | 3.63 | 0 | Hydrophobic |
| C24 | CG2 | ILE- 531 | 3.91 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 531 | 3.67 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 539 | 4.06 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 539 | 4.14 | 0 | Hydrophobic |
| C6 | CB | ALA- 551 | 3.81 | 0 | Hydrophobic |
| N1 | NZ | LYS- 553 | 2.96 | 141.35 | H-Bond (Protein Donor) |
| C | CD2 | LEU- 575 | 3.86 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 586 | 3.76 | 0 | Hydrophobic |
| C | CE | MET- 600 | 3.93 | 0 | Hydrophobic |
| C | SD | MET- 602 | 3.96 | 0 | Hydrophobic |
| CL | SG | CYS- 604 | 3.69 | 0 | Hydrophobic |
| N2 | N | GLY- 605 | 2.86 | 173.72 | H-Bond (Protein Donor) |
| N3 | O | GLY- 605 | 3.3 | 163.43 | H-Bond (Ligand Donor) |
| C23 | CB | ASP- 608 | 4.33 | 0 | Hydrophobic |
| C16 | CB | ASP- 608 | 4.48 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 654 | 4.17 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 654 | 3.63 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 654 | 3.79 | 0 | Hydrophobic |
