sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2008-04-09
| 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: | 20.462 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.647 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 46.63 | 53.37 |
| According to VolSite | |
| HET Code: | CBL |
|---|---|
| Formula: | C14H18Cl2NO2 |
| Molecular weight: | 303.204 g/mol |
| DrugBank ID: | DB00291 |
| Buried Surface Area: | 46.94 % |
| Polar Surface area: | 43.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 10.3048 | 21.0026 | 2.96011 |
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 |
| O18 | OH | TYR- 7 | 2.51 | 140.65 | H-Bond (Protein Donor) |
| C2 | CB | PHE- 8 | 4.19 | 0 | Hydrophobic |
| C16 | CB | PHE- 8 | 3.98 | 0 | Hydrophobic |
| CL17 | CG | PRO- 9 | 3.77 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 10 | 3.87 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 10 | 3.91 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 10 | 4.41 | 0 | Hydrophobic |
| CL17 | CG1 | VAL- 10 | 4.23 | 0 | Hydrophobic |
| O18 | N | ARG- 13 | 3.36 | 148.33 | H-Bond (Protein Donor) |
| C12 | CG2 | VAL- 35 | 4.43 | 0 | Hydrophobic |
| C16 | CB | VAL- 35 | 4.46 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 104 | 4.11 | 0 | Hydrophobic |
| C8 | CZ | TYR- 108 | 3.49 | 0 | Hydrophobic |
| C9 | CE2 | TYR- 108 | 4.17 | 0 | Hydrophobic |
| CL14 | CE1 | TYR- 108 | 3.98 | 0 | Hydrophobic |
| CL14 | CB | ASN- 206 | 4.41 | 0 | Hydrophobic |
