sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.840 Å
X-ray
2014-08-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.210 | 6.210 | 6.210 | 0.000 | 6.210 | 1 |
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 40.062 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.508 | 833.625 |
| % Hydrophobic | % Polar |
|---|---|
| 36.84 | 63.16 |
| According to VolSite | |
| HET Code: | XAV |
|---|---|
| Formula: | C14H11F3N2OS |
| Molecular weight: | 312.310 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.02 % |
| Polar Surface area: | 71.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 19.069 | -3.44857 | -20.7536 |
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 |
| FAC | CB | ASP- 766 | 3.81 | 0 | Hydrophobic |
| FAD | CB | ASN- 767 | 4.35 | 0 | Hydrophobic |
| N1 | O | GLY- 863 | 2.8 | 151.95 | H-Bond (Ligand Donor) |
| O6 | N | GLY- 863 | 2.73 | 164.83 | H-Bond (Protein Donor) |
| CAG | CB | SER- 864 | 4.11 | 0 | Hydrophobic |
| CAI | CD2 | TYR- 896 | 4.42 | 0 | Hydrophobic |
| CAJ | CB | TYR- 896 | 3.64 | 0 | Hydrophobic |
| SAN | CB | TYR- 896 | 4.15 | 0 | Hydrophobic |
| CAK | CB | ALA- 898 | 3.98 | 0 | Hydrophobic |
| SAN | CG | LYS- 903 | 4.37 | 0 | Hydrophobic |
| O6 | OG | SER- 904 | 3.05 | 155.22 | H-Bond (Protein Donor) |
| CAE | CB | TYR- 907 | 4.06 | 0 | Hydrophobic |
| CAK | CE2 | TYR- 907 | 4 | 0 | Hydrophobic |
| CAJ | CZ | TYR- 907 | 3.43 | 0 | Hydrophobic |
| SAN | CB | GLU- 988 | 3.81 | 0 | Hydrophobic |
