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
2003-06-06
| Name: | Glutathione S-transferase A1 |
|---|---|
| ID: | GSTA1_HUMAN |
| AC: | P08263 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.5.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 18 % |
| B | 82 % |
| B-Factor: | 22.009 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 0.997 | 1346.625 |
| % Hydrophobic | % Polar |
|---|---|
| 41.85 | 58.15 |
| According to VolSite | |
| HET Code: | ABY |
|---|---|
| Formula: | C17H25N3O5S |
| Molecular weight: | 383.462 g/mol |
| DrugBank ID: | DB02943 |
| Buried Surface Area: | 57.1 % |
| Polar Surface area: | 160.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| 71.5645 | 10.8947 | 21.6637 |
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 |
| SG2 | CE1 | TYR- 9 | 3.99 | 0 | Hydrophobic |
| SG2 | CD | ARG- 15 | 3.85 | 0 | Hydrophobic |
| CG1 | CD | ARG- 15 | 4.04 | 0 | Hydrophobic |
| CG1 | CB | GLN- 54 | 4.23 | 0 | Hydrophobic |
| CB2 | CG2 | VAL- 55 | 4.38 | 0 | Hydrophobic |
| N2 | O | VAL- 55 | 2.82 | 156.49 | H-Bond (Ligand Donor) |
| O2 | N | VAL- 55 | 3.06 | 151.65 | H-Bond (Protein Donor) |
| N1 | OD2 | ASP- 101 | 2.68 | 149.96 | H-Bond (Ligand Donor) |
| N1 | OD1 | ASP- 101 | 3.2 | 144.08 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 101 | 2.68 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 101 | 3.2 | 0 | Ionic (Ligand Cationic) |
| C7' | CD1 | LEU- 107 | 4.02 | 0 | Hydrophobic |
| C5' | CD1 | LEU- 107 | 4.25 | 0 | Hydrophobic |
| C5' | CD2 | LEU- 108 | 4.44 | 0 | Hydrophobic |
| C7' | CG2 | VAL- 111 | 3.41 | 0 | Hydrophobic |
| O31 | CZ | ARG- 131 | 3.96 | 0 | Ionic (Protein Cationic) |
| O32 | CZ | ARG- 131 | 3.62 | 0 | Ionic (Protein Cationic) |
| O31 | NH1 | ARG- 131 | 3.07 | 159.64 | H-Bond (Protein Donor) |
| O32 | NH2 | ARG- 131 | 2.87 | 165.04 | H-Bond (Protein Donor) |
| O32 | NH1 | ARG- 131 | 3.49 | 131.65 | H-Bond (Protein Donor) |
| C7' | CE | MET- 208 | 3.24 | 0 | Hydrophobic |
| C3' | SD | MET- 208 | 4.31 | 0 | Hydrophobic |
| C7' | CD1 | LEU- 213 | 4.21 | 0 | Hydrophobic |
| C3' | CB | ALA- 216 | 4.05 | 0 | Hydrophobic |
| C' | CD1 | PHE- 220 | 4.34 | 0 | Hydrophobic |
| CB2 | CE2 | PHE- 220 | 3.62 | 0 | Hydrophobic |
