sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.090 Å
X-ray
2013-02-05
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.800 | 7.800 | 7.800 | 0.000 | 7.800 | 1 |
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 22.187 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.971 | 249.750 |
| % Hydrophobic | % Polar |
|---|---|
| 66.22 | 33.78 |
| According to VolSite | |
| HET Code: | AJ5 |
|---|---|
| Formula: | C20H19ClN2O3 |
| Molecular weight: | 370.829 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.29 % |
| Polar Surface area: | 67.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 3.06323 | -11.7853 | -8.27915 |
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 |
| O20 | N | GLY- 1032 | 2.76 | 169.89 | H-Bond (Protein Donor) |
| N21 | O | GLY- 1032 | 2.74 | 146.48 | H-Bond (Ligand Donor) |
| CL | CG | PRO- 1034 | 4.44 | 0 | Hydrophobic |
| C10 | CB | TYR- 1050 | 3.96 | 0 | Hydrophobic |
| C13 | CB | TYR- 1050 | 3.84 | 0 | Hydrophobic |
| C14 | CD1 | TYR- 1050 | 3.49 | 0 | Hydrophobic |
| C1 | CG1 | ILE- 1051 | 4.24 | 0 | Hydrophobic |
| C17 | CB | TYR- 1060 | 3.55 | 0 | Hydrophobic |
| C15 | CB | TYR- 1060 | 3.66 | 0 | Hydrophobic |
| O20 | OG | SER- 1068 | 2.66 | 152.55 | H-Bond (Protein Donor) |
| C17 | CE2 | TYR- 1071 | 3.59 | 0 | Hydrophobic |
| CL | CB | TYR- 1071 | 3.61 | 0 | Hydrophobic |
| C24 | CB | TYR- 1071 | 3.64 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 1071 | 3.82 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TYR- 1071 | 3.82 | 0 | Aromatic Face/Face |
| C13 | CD1 | ILE- 1075 | 3.82 | 0 | Hydrophobic |
| C25 | CD1 | ILE- 1075 | 3.6 | 0 | Hydrophobic |
| C11 | CD1 | ILE- 1075 | 3.58 | 0 | Hydrophobic |
| O2 | O | HOH- 1401 | 3.24 | 179.96 | H-Bond (Protein Donor) |
