sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2006-12-15
| Name: | Glutathione S-transferase P 1 |
|---|---|
| ID: | GSTP1_MOUSE |
| AC: | P19157 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 2.5.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 92 % |
| B | 8 % |
| B-Factor: | 15.008 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.467 | 573.750 |
| % Hydrophobic | % Polar |
|---|---|
| 44.71 | 55.29 |
| According to VolSite | |
| HET Code: | GTX |
|---|---|
| Formula: | C16H28N3O6S |
| Molecular weight: | 390.475 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50.95 % |
| Polar Surface area: | 191.4 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 15 |
| X | Y | Z |
|---|---|---|
| 102.479 | 3.38219 | 3.35904 |
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 |
| CB2 | CE2 | PHE- 8 | 3.48 | 0 | Hydrophobic |
| C1S | CD2 | PHE- 8 | 3.45 | 0 | Hydrophobic |
| C3S | CB | PHE- 8 | 3.76 | 0 | Hydrophobic |
| C6S | CG | PRO- 9 | 4.17 | 0 | Hydrophobic |
| C2S | CG2 | VAL- 10 | 4.14 | 0 | Hydrophobic |
| C4S | CG1 | VAL- 10 | 3.31 | 0 | Hydrophobic |
| O12 | CZ | ARG- 13 | 3.45 | 0 | Ionic (Protein Cationic) |
| CG1 | CD | ARG- 13 | 3.63 | 0 | Hydrophobic |
| C3S | CD1 | ILE- 35 | 4.28 | 0 | Hydrophobic |
| C5S | CD1 | ILE- 35 | 3.63 | 0 | Hydrophobic |
| C6S | CG1 | ILE- 35 | 4.44 | 0 | Hydrophobic |
| O32 | NZ | LYS- 44 | 2.71 | 147.4 | H-Bond (Protein Donor) |
| O32 | NZ | LYS- 44 | 2.71 | 0 | Ionic (Protein Cationic) |
| N2 | O | LEU- 52 | 3.13 | 123 | H-Bond (Ligand Donor) |
| O2 | N | LEU- 52 | 3.13 | 160.48 | H-Bond (Protein Donor) |
