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
2014-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.550 | 9.550 | 9.550 | 0.000 | 9.550 | 1 |
| Name: | Poly [ADP-ribose] polymerase 2 |
|---|---|
| ID: | PARP2_HUMAN |
| AC: | Q9UGN5 |
| 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: | 16.709 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.044 | 1225.125 |
| % Hydrophobic | % Polar |
|---|---|
| 41.60 | 58.40 |
| According to VolSite | |
| HET Code: | 09L |
|---|---|
| Formula: | C24H23FN4O3 |
| Molecular weight: | 434.463 g/mol |
| DrugBank ID: | DB09074 |
| Buried Surface Area: | 66.03 % |
| Polar Surface area: | 82.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 18.8813 | -1.41716 | 17.6237 |
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 |
| CAI | CG | GLU- 335 | 4.12 | 0 | Hydrophobic |
| OAD | N | GLY- 429 | 2.8 | 167.91 | H-Bond (Protein Donor) |
| NAH | O | GLY- 429 | 2.83 | 171.75 | H-Bond (Ligand Donor) |
| OAB | N | ARG- 444 | 3.02 | 154.3 | H-Bond (Protein Donor) |
| CAJ | CB | ARG- 444 | 4.23 | 0 | Hydrophobic |
| FAA | CD1 | TYR- 455 | 3.35 | 0 | Hydrophobic |
| OAC | N | TYR- 462 | 2.88 | 164.89 | H-Bond (Protein Donor) |
| FAA | CE1 | TYR- 462 | 3.2 | 0 | Hydrophobic |
| CAS | CB | TYR- 462 | 3.87 | 0 | Hydrophobic |
| CBB | CB | TYR- 462 | 3.64 | 0 | Hydrophobic |
| CBD | CB | ALA- 464 | 4.19 | 0 | Hydrophobic |
| OAD | OG | SER- 470 | 2.74 | 146.1 | H-Bond (Protein Donor) |
| CAV | CE1 | TYR- 473 | 3.47 | 0 | Hydrophobic |
| CBF | CB | GLU- 558 | 4 | 0 | Hydrophobic |
