sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.520 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 |
|---|---|
| A | 100 % |
| B-Factor: | 33.879 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.740 | 874.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.97 | 49.03 |
| According to VolSite | |
| HET Code: | 1XQ |
|---|---|
| Formula: | C27H30FN4O4S |
| Molecular weight: | 525.615 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.87 % |
| Polar Surface area: | 120.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -24.4261 | -4.983 | 9.70238 |
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 | O | GLY- 1185 | 3.02 | 162.37 | H-Bond (Ligand Donor) |
| O2 | N | GLY- 1185 | 3 | 154.49 | H-Bond (Protein Donor) |
| C14 | CD2 | PHE- 1188 | 4.09 | 0 | Hydrophobic |
| C22 | CB | PHE- 1188 | 3.95 | 0 | Hydrophobic |
| C20 | CB | PHE- 1188 | 3.85 | 0 | Hydrophobic |
| C19 | CB | ALA- 1191 | 3.83 | 0 | Hydrophobic |
| C18 | CG1 | ILE- 1192 | 3.72 | 0 | Hydrophobic |
| O4 | N | ASP- 1198 | 3.05 | 157.6 | H-Bond (Protein Donor) |
| C18 | CB | ASP- 1198 | 4 | 0 | Hydrophobic |
| C13 | CB | HIS- 1201 | 4.05 | 0 | Hydrophobic |
| C22 | CB | HIS- 1201 | 3.32 | 0 | Hydrophobic |
| C12 | CB | ALA- 1202 | 4.08 | 0 | Hydrophobic |
| C12 | CG1 | ILE- 1212 | 3.7 | 0 | Hydrophobic |
| C2 | CB | TYR- 1213 | 3.64 | 0 | Hydrophobic |
| O3 | N | TYR- 1213 | 3.37 | 153.12 | H-Bond (Protein Donor) |
| C3 | CB | ALA- 1215 | 3.54 | 0 | Hydrophobic |
| C1 | CG | LYS- 1220 | 3.9 | 0 | Hydrophobic |
| C3 | CG | LYS- 1220 | 4.04 | 0 | Hydrophobic |
| O2 | OG | SER- 1221 | 2.87 | 161.59 | H-Bond (Protein Donor) |
| C3 | CE2 | TYR- 1224 | 4.31 | 0 | Hydrophobic |
| S1 | CB | TYR- 1224 | 4.5 | 0 | Hydrophobic |
| C2 | CE2 | TYR- 1224 | 3.89 | 0 | Hydrophobic |
| S1 | CD1 | ILE- 1228 | 4.08 | 0 | Hydrophobic |
| C1 | CG | GLU- 1291 | 4.15 | 0 | Hydrophobic |
