sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2013-04-12
| 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: | 34.885 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.274 | 951.750 |
| % Hydrophobic | % Polar |
|---|---|
| 60.64 | 39.36 |
| According to VolSite | |
| HET Code: | K4E |
|---|---|
| Formula: | C22H25ClN4O3 |
| Molecular weight: | 428.912 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.39 % |
| Polar Surface area: | 82.7 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 31.1123 | 41.8459 | 0.579333 |
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 |
| C11 | CB | SER- 1186 | 3.94 | 0 | Hydrophobic |
| CL1 | CB | SER- 1186 | 3.97 | 0 | Hydrophobic |
| C12 | CD2 | PHE- 1188 | 3.57 | 0 | Hydrophobic |
| C19 | CG | PHE- 1188 | 3.37 | 0 | Hydrophobic |
| C22 | CB | ALA- 1191 | 3.49 | 0 | Hydrophobic |
| C21 | CB | ALA- 1191 | 3.58 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 1192 | 4.06 | 0 | Hydrophobic |
| O3 | N | ASP- 1198 | 2.98 | 153.35 | H-Bond (Protein Donor) |
| C17 | CB | ASP- 1198 | 4.3 | 0 | Hydrophobic |
| DuAr | DuAr | HIS- 1201 | 3.69 | 0 | Aromatic Face/Face |
| C14 | CB | HIS- 1201 | 3.9 | 0 | Hydrophobic |
| C19 | CB | HIS- 1201 | 3.51 | 0 | Hydrophobic |
| C13 | CB | ALA- 1202 | 4.17 | 0 | Hydrophobic |
| C7 | CB | TYR- 1203 | 3.76 | 0 | Hydrophobic |
| C13 | CG1 | ILE- 1212 | 4.35 | 0 | Hydrophobic |
| C8 | CD1 | TYR- 1213 | 3.39 | 0 | Hydrophobic |
| O2 | N | TYR- 1213 | 2.77 | 175.38 | H-Bond (Protein Donor) |
| CL1 | CB | TYR- 1224 | 3.34 | 0 | Hydrophobic |
| CL1 | CG1 | ILE- 1228 | 4.4 | 0 | Hydrophobic |
| C3 | CG1 | ILE- 1228 | 4.02 | 0 | Hydrophobic |
