sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2003-08-13
| Name: | Poly [ADP-ribose] polymerase 1 |
|---|---|
| ID: | PARP1_HUMAN |
| AC: | P09874 |
| 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: | 6.502 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.901 | 1039.500 |
| % Hydrophobic | % Polar |
|---|---|
| 42.21 | 57.79 |
| According to VolSite | |
| HET Code: | FRM |
|---|---|
| Formula: | C23H25FN3O |
| Molecular weight: | 378.462 g/mol |
| DrugBank ID: | DB03072 |
| Buried Surface Area: | 60.26 % |
| Polar Surface area: | 45.9 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 7.15325 | -0.789143 | 32.5809 |
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 |
| C32 | CB | ASP- 105 | 4.45 | 0 | Hydrophobic |
| C42 | CB | ASP- 105 | 3.64 | 0 | Hydrophobic |
| F1 | CD1 | LEU- 108 | 3.47 | 0 | Hydrophobic |
| C20 | CB | SER- 203 | 3.9 | 0 | Hydrophobic |
| C45 | CB | ARG- 217 | 3.7 | 0 | Hydrophobic |
| C4 | CB | TYR- 235 | 4.46 | 0 | Hydrophobic |
| C7 | CD2 | TYR- 235 | 3.78 | 0 | Hydrophobic |
| C1 | CB | TYR- 235 | 3.53 | 0 | Hydrophobic |
| C5 | CB | ALA- 237 | 3.77 | 0 | Hydrophobic |
| O14 | OG | SER- 243 | 3.24 | 130.93 | H-Bond (Protein Donor) |
| C17 | CD1 | TYR- 246 | 3.86 | 0 | Hydrophobic |
| C7 | CZ | TYR- 246 | 3.69 | 0 | Hydrophobic |
| C1 | CG | GLU- 327 | 3.96 | 0 | Hydrophobic |
