sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.380 Å
X-ray
2013-01-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.550 | 6.550 | 6.550 | 0.000 | 6.550 | 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: | 27.921 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.956 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 53.17 | 46.83 |
| According to VolSite | |
| HET Code: | AJ4 |
|---|---|
| Formula: | C16H12FNO |
| Molecular weight: | 253.271 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.75 % |
| Polar Surface area: | 29.1 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 2.79547 | -11.8972 | -10.4567 |
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 |
| OAB | N | GLY- 1032 | 2.93 | 167.02 | H-Bond (Protein Donor) |
| NAL | O | GLY- 1032 | 2.7 | 151.43 | H-Bond (Ligand Donor) |
| FAC | CB | SER- 1033 | 4.35 | 0 | Hydrophobic |
| CAF | CG | PRO- 1034 | 4.5 | 0 | Hydrophobic |
| CAG | CB | TYR- 1050 | 4 | 0 | Hydrophobic |
| CAI | CD1 | TYR- 1050 | 3.43 | 0 | Hydrophobic |
| CAH | CB | TYR- 1050 | 3.59 | 0 | Hydrophobic |
| CAA | CB | TYR- 1060 | 3.41 | 0 | Hydrophobic |
| CAS | CB | TYR- 1060 | 3.69 | 0 | Hydrophobic |
| OAB | OG | SER- 1068 | 2.67 | 154.73 | H-Bond (Protein Donor) |
| CAA | CE2 | TYR- 1071 | 3.66 | 0 | Hydrophobic |
| FAC | CB | TYR- 1071 | 3.55 | 0 | Hydrophobic |
| CAR | CB | TYR- 1071 | 3.61 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 1071 | 3.72 | 0 | Aromatic Face/Face |
| CAP | CD1 | ILE- 1075 | 3.44 | 0 | Hydrophobic |
| CAN | CD1 | ILE- 1075 | 3.37 | 0 | Hydrophobic |
| CAP | CD1 | ILE- 1075 | 3.44 | 0 | Hydrophobic |
