sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2010-02-26
| Name: | TRAF2 and NCK-interacting protein kinase |
|---|---|
| ID: | TNIK_HUMAN |
| AC: | Q9UKE5 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 100 % |
| B-Factor: | 99.999 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.339 | 445.500 |
| % Hydrophobic | % Polar |
|---|---|
| 69.70 | 30.30 |
| According to VolSite | |
| HET Code: | 824 |
|---|---|
| Formula: | C20H12N2O3 |
| Molecular weight: | 328.321 g/mol |
| DrugBank ID: | DB04608 |
| Buried Surface Area: | 49.65 % |
| Polar Surface area: | 82.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 26.3896 | 16.5324 | 13.8834 |
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 | CB | VAL- 31 | 3.61 | 0 | Hydrophobic |
| C1 | CB | VAL- 39 | 4.07 | 0 | Hydrophobic |
| C4 | CB | ALA- 52 | 3.82 | 0 | Hydrophobic |
| C11 | CB | LYS- 54 | 3.89 | 0 | Hydrophobic |
| C11 | CG | MET- 105 | 4.11 | 0 | Hydrophobic |
| N1 | O | GLU- 106 | 2.74 | 147.25 | H-Bond (Ligand Donor) |
| O3 | O | CYS- 108 | 2.62 | 144.44 | H-Bond (Ligand Donor) |
| C17 | CB | CYS- 108 | 4.4 | 0 | Hydrophobic |
| O1 | N | CYS- 108 | 3.06 | 134.15 | H-Bond (Protein Donor) |
| C17 | CD1 | LEU- 160 | 3.88 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 160 | 3.35 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 170 | 3.74 | 0 | Hydrophobic |
| C8 | CB | VAL- 170 | 4.06 | 0 | Hydrophobic |
| C9 | CB | ASP- 171 | 4.02 | 0 | Hydrophobic |
