sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2013-07-02
| Name: | Tankyrase-1 |
|---|---|
| ID: | TNKS1_HUMAN |
| AC: | O95271 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.4.2.30 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 18.960 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | NA |
| Ligandability | Volume (Å3) |
|---|---|
| 1.389 | 556.875 |
| % Hydrophobic | % Polar |
|---|---|
| 70.30 | 29.70 |
| According to VolSite | |
| HET Code: | 1XP |
|---|---|
| Formula: | C23H24ClFN3O3 |
| Molecular weight: | 444.906 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.03 % |
| Polar Surface area: | 83.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -46.629 | 1.42832 | 26.4473 |
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 |
| N2 | N | GLY- 1185 | 2.92 | 152.67 | H-Bond (Protein Donor) |
| C13 | CB | SER- 1186 | 4.34 | 0 | Hydrophobic |
| C13 | CD2 | PHE- 1188 | 3.51 | 0 | Hydrophobic |
| C20 | CB | PHE- 1188 | 3.66 | 0 | Hydrophobic |
| C23 | CB | ALA- 1191 | 3.44 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 1192 | 4.41 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 1192 | 3.66 | 0 | Hydrophobic |
| F1 | CD | LYS- 1195 | 3.98 | 0 | Hydrophobic |
| O3 | N | ASP- 1198 | 3.1 | 175.37 | H-Bond (Protein Donor) |
| C19 | CB | ASP- 1198 | 3.69 | 0 | Hydrophobic |
| C14 | CB | HIS- 1201 | 3.73 | 0 | Hydrophobic |
| C20 | CB | HIS- 1201 | 3.62 | 0 | Hydrophobic |
| C12 | CB | ALA- 1202 | 4.17 | 0 | Hydrophobic |
| C8 | CA | GLY- 1206 | 4.4 | 0 | Hydrophobic |
| C8 | CD1 | TYR- 1213 | 3.95 | 0 | Hydrophobic |
| CL1 | CB | TYR- 1213 | 3.85 | 0 | Hydrophobic |
| C5 | CB | TYR- 1213 | 3.33 | 0 | Hydrophobic |
| CL1 | CG | LYS- 1220 | 4.05 | 0 | Hydrophobic |
| N2 | OG | SER- 1221 | 2.86 | 147.15 | H-Bond (Protein Donor) |
| C8 | CE2 | TYR- 1224 | 4.13 | 0 | Hydrophobic |
| CL1 | CE1 | TYR- 1224 | 3.74 | 0 | Hydrophobic |
| C3 | CB | TYR- 1224 | 3.49 | 0 | Hydrophobic |
