sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2008-01-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.700 | 5.700 | 5.700 | 0.000 | 5.700 | 1 |
| Name: | Poly [ADP-ribose] polymerase 3 |
|---|---|
| ID: | PARP3_HUMAN |
| AC: | Q9Y6F1 |
| 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: | 21.025 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.000 | 614.250 |
| % Hydrophobic | % Polar |
|---|---|
| 47.25 | 52.75 |
| According to VolSite | |
| HET Code: | DRL |
|---|---|
| Formula: | C8H10N2OS |
| Molecular weight: | 182.243 g/mol |
| DrugBank ID: | DB07677 |
| Buried Surface Area: | 69.47 % |
| Polar Surface area: | 66.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 16.8902 | -7.253 | 11.4122 |
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 |
| O1B | N | GLY- 385 | 2.84 | 162.6 | H-Bond (Protein Donor) |
| N1F | O | GLY- 385 | 2.73 | 160.12 | H-Bond (Ligand Donor) |
| C1D | CB | TYR- 414 | 3.5 | 0 | Hydrophobic |
| C1C | CD1 | TYR- 414 | 3.93 | 0 | Hydrophobic |
| S1H | CB | TYR- 414 | 3.94 | 0 | Hydrophobic |
| C1E | CB | ALA- 416 | 3.98 | 0 | Hydrophobic |
| C1E | CG | LYS- 421 | 4.18 | 0 | Hydrophobic |
| O1B | OG | SER- 422 | 2.51 | 167.76 | H-Bond (Protein Donor) |
| C1A | CB | TYR- 425 | 4.01 | 0 | Hydrophobic |
| C1D | CZ | TYR- 425 | 3.67 | 0 | Hydrophobic |
| C1C | CE2 | TYR- 425 | 3.66 | 0 | Hydrophobic |
| C1E | CE2 | TYR- 425 | 4.06 | 0 | Hydrophobic |
| S1H | CG | GLU- 514 | 3.74 | 0 | Hydrophobic |
