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
2012-02-23
| 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: | 27.125 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.354 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 65.99 | 34.01 |
| According to VolSite | |
| HET Code: | 2IW |
|---|---|
| Formula: | C26H21N3O3 |
| Molecular weight: | 423.463 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.17 % |
| Polar Surface area: | 79.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 6 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -8.89337 | 41.1971 | 27.9818 |
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 |
| C22 | CB | SER- 1186 | 3.56 | 0 | Hydrophobic |
| C20 | CB | ALA- 1191 | 3.84 | 0 | Hydrophobic |
| C14 | CB | ALA- 1191 | 3.47 | 0 | Hydrophobic |
| C14 | CB | ALA- 1191 | 3.47 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 1192 | 3.57 | 0 | Hydrophobic |
| C21 | CD1 | ILE- 1192 | 4.06 | 0 | Hydrophobic |
| C17 | CD | LYS- 1195 | 4.15 | 0 | Hydrophobic |
| C18 | CB | LYS- 1195 | 4.35 | 0 | Hydrophobic |
| C20 | CD | LYS- 1195 | 3.9 | 0 | Hydrophobic |
| O3 | N | ASP- 1198 | 2.99 | 171.13 | H-Bond (Protein Donor) |
| C19 | CB | ASP- 1198 | 3.74 | 0 | Hydrophobic |
| DuAr | DuAr | HIS- 1201 | 3.38 | 0 | Aromatic Face/Face |
| C24 | CB | ALA- 1202 | 4.15 | 0 | Hydrophobic |
| C3 | CB | TYR- 1203 | 4.1 | 0 | Hydrophobic |
| C6 | CD2 | PHE- 1208 | 4.38 | 0 | Hydrophobic |
| C1 | CD2 | PHE- 1208 | 3.94 | 0 | Hydrophobic |
| C8 | CE2 | PHE- 1208 | 3.33 | 0 | Hydrophobic |
| C25 | CG1 | ILE- 1212 | 3.81 | 0 | Hydrophobic |
| C1 | CD2 | TYR- 1213 | 3.54 | 0 | Hydrophobic |
| C2 | CB | TYR- 1213 | 4.35 | 0 | Hydrophobic |
| O1 | N | TYR- 1213 | 2.8 | 162.62 | H-Bond (Protein Donor) |
| C2 | CG | TYR- 1224 | 4.22 | 0 | Hydrophobic |
| C8 | CD1 | TYR- 1224 | 4.2 | 0 | Hydrophobic |
| C6 | CG1 | ILE- 1228 | 3.74 | 0 | Hydrophobic |
