sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2012-08-30
| 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: | 11.438 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.162 | 921.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.65 | 48.35 |
| According to VolSite | |
| HET Code: | 5ME |
|---|---|
| Formula: | C18H18N4O2 |
| Molecular weight: | 322.361 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.98 % |
| Polar Surface area: | 83.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| 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 |
|---|---|---|
| -7.40633 | -4.64787 | 12.135 |
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 |
| CAA | CB | ASP- 284 | 4.22 | 0 | Hydrophobic |
| CAE | CB | LEU- 287 | 4 | 0 | Hydrophobic |
| CAJ | CG2 | VAL- 288 | 4.18 | 0 | Hydrophobic |
| OAD | N | GLY- 385 | 2.84 | 167.64 | H-Bond (Protein Donor) |
| NAR | O | GLY- 385 | 2.79 | 160.79 | H-Bond (Ligand Donor) |
| CAF | CG1 | VAL- 390 | 3.94 | 0 | Hydrophobic |
| CAK | CB | TYR- 414 | 3.42 | 0 | Hydrophobic |
| CAL | CB | ALA- 416 | 4.13 | 0 | Hydrophobic |
| CAH | CG | LYS- 421 | 4.1 | 0 | Hydrophobic |
| OAD | OG | SER- 422 | 2.78 | 158.54 | H-Bond (Protein Donor) |
| CAN | CB | TYR- 425 | 3.66 | 0 | Hydrophobic |
| CAG | CG | GLU- 514 | 4.01 | 0 | Hydrophobic |
