sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2013-02-06
| Name: | Tankyrase-2 |
|---|---|
| ID: | TNKS2_HUMAN |
| AC: | Q9H2K2 |
| 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: | 19.984 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.285 | 469.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.99 | 41.01 |
| According to VolSite | |
| HET Code: | AJ8 |
|---|---|
| Formula: | C17H11ClNO3 |
| Molecular weight: | 312.727 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.19 % |
| Polar Surface area: | 69.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -7.66364 | 43.138 | -19.3924 |
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 |
| O5 | N | GLY- 1032 | 2.84 | 164.38 | H-Bond (Protein Donor) |
| N6 | O | GLY- 1032 | 2.71 | 154.53 | H-Bond (Ligand Donor) |
| O16 | ND1 | HIS- 1048 | 3.07 | 131.86 | H-Bond (Protein Donor) |
| C12 | CB | TYR- 1050 | 3.95 | 0 | Hydrophobic |
| C21 | CB | TYR- 1050 | 3.86 | 0 | Hydrophobic |
| C1 | CB | TYR- 1060 | 3.49 | 0 | Hydrophobic |
| C23 | CB | TYR- 1060 | 3.77 | 0 | Hydrophobic |
| O5 | OG | SER- 1068 | 2.73 | 166.5 | H-Bond (Protein Donor) |
| C1 | CE1 | TYR- 1071 | 3.72 | 0 | Hydrophobic |
| CL | CB | TYR- 1071 | 3.74 | 0 | Hydrophobic |
| C8 | CB | TYR- 1071 | 3.67 | 0 | Hydrophobic |
| C21 | CG1 | ILE- 1075 | 4.43 | 0 | Hydrophobic |
| CL | CG1 | ILE- 1075 | 4.34 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 1075 | 3.87 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 1075 | 4.04 | 0 | Hydrophobic |
