sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
1999-01-06
| Name: | Glutathione S-transferase A4 |
|---|---|
| ID: | GSTA4_MOUSE |
| AC: | P24472 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 2.5.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 83 % |
| B | 17 % |
| B-Factor: | 49.720 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.259 | 610.875 |
| % Hydrophobic | % Polar |
|---|---|
| 59.67 | 40.33 |
| According to VolSite | |
| HET Code: | HAG |
|---|---|
| Formula: | C19H32N3O8S |
| Molecular weight: | 462.538 g/mol |
| DrugBank ID: | DB04521 |
| Buried Surface Area: | 58.94 % |
| Polar Surface area: | 220.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 15 |
| X | Y | Z |
|---|---|---|
| 32.5526 | 19.93 | 34.4161 |
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 |
| C47 | CD | ARG- 15 | 4.41 | 0 | Hydrophobic |
| CG1 | CB | GLN- 54 | 3.97 | 0 | Hydrophobic |
| O32 | NE2 | GLN- 54 | 3.24 | 146.09 | H-Bond (Protein Donor) |
| N2 | O | VAL- 55 | 3.1 | 133.52 | H-Bond (Ligand Donor) |
| O12 | N | THR- 68 | 2.61 | 146.6 | H-Bond (Protein Donor) |
| O12 | OG1 | THR- 68 | 2.97 | 160.92 | H-Bond (Protein Donor) |
| N1 | OD1 | ASP- 97 | 3.64 | 0 | Ionic (Ligand Cationic) |
| C47 | CB | ALA- 107 | 4.25 | 0 | Hydrophobic |
| C46 | CG2 | VAL- 108 | 4.19 | 0 | Hydrophobic |
| C49 | CZ | PHE- 111 | 3.58 | 0 | Hydrophobic |
| C46 | CE2 | PHE- 111 | 3.68 | 0 | Hydrophobic |
| O32 | CZ | ARG- 131 | 3.9 | 0 | Ionic (Protein Cationic) |
| O32 | NH1 | ARG- 131 | 3.12 | 138.12 | H-Bond (Protein Donor) |
| C49 | CZ | TYR- 212 | 3.84 | 0 | Hydrophobic |
| C49 | CG1 | VAL- 216 | 4.31 | 0 | Hydrophobic |
| SG2 | CD1 | LEU- 220 | 3.47 | 0 | Hydrophobic |
| C42 | CZ | PHE- 222 | 4.11 | 0 | Hydrophobic |
| SG2 | CZ | PHE- 222 | 3.46 | 0 | Hydrophobic |
