sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
1997-08-03
| 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 |
|---|---|
| C | 93 % |
| D | 7 % |
| B-Factor: | 13.186 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.962 | 793.125 |
| % Hydrophobic | % Polar |
|---|---|
| 47.23 | 52.77 |
| According to VolSite | |
| HET Code: | GTD |
|---|---|
| Formula: | C16H19N6O12S |
| Molecular weight: | 519.420 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50.16 % |
| Polar Surface area: | 328.85 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 13 |
| H-Bond Donors: | 3 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 5 |
| Cationic atoms: | 4 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 14 |
| X | Y | Z |
|---|---|---|
| 42.0303 | -3.42423 | 39.3267 |
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 | CE1 | TYR- 7 | 4.39 | 0 | Hydrophobic |
| CB2 | CE2 | PHE- 8 | 4.01 | 0 | Hydrophobic |
| O11 | CZ | ARG- 13 | 3.61 | 0 | Ionic (Protein Cationic) |
| CG1 | CD | ARG- 13 | 4.27 | 0 | Hydrophobic |
| O32 | NZ | LYS- 44 | 3.38 | 153.87 | H-Bond (Protein Donor) |
| O32 | NZ | LYS- 44 | 3.38 | 0 | Ionic (Protein Cationic) |
| CG1 | CB | GLN- 51 | 4.49 | 0 | Hydrophobic |
| N2 | O | LEU- 52 | 2.6 | 147.84 | H-Bond (Ligand Donor) |
| O2 | N | LEU- 52 | 2.65 | 171.78 | H-Bond (Protein Donor) |
| O11 | OG | SER- 65 | 3.29 | 138.2 | H-Bond (Protein Donor) |
| O12 | OG | SER- 65 | 3.29 | 166.37 | H-Bond (Protein Donor) |
| O12 | N | SER- 65 | 3.01 | 175.94 | H-Bond (Protein Donor) |
| N1 | OD2 | ASP- 98 | 2.76 | 150.26 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 98 | 2.76 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 98 | 3.3 | 0 | Ionic (Ligand Cationic) |
| C1' | CZ | TYR- 108 | 3.92 | 0 | Hydrophobic |
| O11 | O | HOH- 3137 | 2.69 | 141.78 | H-Bond (Protein Donor) |
