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
2009-07-22
| Name: | Glutathione S-transferase P |
|---|---|
| ID: | GSTP1_HUMAN |
| AC: | P09211 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.5.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 14.406 |
|---|---|
| Number of residues: | 18 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.751 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 43.67 | 56.33 |
| According to VolSite | |
| HET Code: | N11 |
|---|---|
| Formula: | C12H15N3O4S |
| Molecular weight: | 297.330 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 32.07 % |
| Polar Surface area: | 130.27 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 9.65525 | 18.3244 | 4.37235 |
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 |
| CE4 | CE1 | PHE- 8 | 3.73 | 0 | Hydrophobic |
| CE5 | CG | PHE- 8 | 4.3 | 0 | Hydrophobic |
| CE6 | CD2 | PHE- 8 | 3.86 | 0 | Hydrophobic |
| OA3 | NE | ARG- 13 | 2.91 | 138.01 | H-Bond (Protein Donor) |
| CE3 | CG1 | VAL- 35 | 4.44 | 0 | Hydrophobic |
| CE4 | CG2 | VAL- 35 | 4.22 | 0 | Hydrophobic |
| S1 | CE1 | TYR- 108 | 3.98 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 108 | 3.54 | 0 | Aromatic Face/Face |
