sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 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 | 14 % |
| B | 86 % |
| B-Factor: | 16.505 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 6 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 0.257 | 2443.500 |
| % Hydrophobic | % Polar |
|---|---|
| 41.16 | 58.84 |
| According to VolSite | |
| HET Code: | ABY |
|---|---|
| Formula: | C17H25N3O5S |
| Molecular weight: | 383.462 g/mol |
| DrugBank ID: | DB02943 |
| Buried Surface Area: | 57.69 % |
| 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 |
|---|---|---|
| 71.7341 | 10.4699 | 21.6802 |
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 | 3.96 | 0 | Hydrophobic |
| SG2 | CD | ARG- 15 | 3.82 | 0 | Hydrophobic |
| CG1 | CD | ARG- 15 | 4.13 | 0 | Hydrophobic |
| CG1 | CB | GLN- 54 | 4.14 | 0 | Hydrophobic |
| O31 | NE2 | GLN- 54 | 3.25 | 163.26 | H-Bond (Protein Donor) |
| CB2 | CG2 | VAL- 55 | 4.35 | 0 | Hydrophobic |
| N2 | O | VAL- 55 | 2.79 | 154.56 | H-Bond (Ligand Donor) |
| O2 | N | VAL- 55 | 3.04 | 151.41 | H-Bond (Protein Donor) |
| N1 | OD2 | ASP- 101 | 2.69 | 149.41 | H-Bond (Ligand Donor) |
| N1 | OD1 | ASP- 101 | 3.21 | 148.51 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 101 | 2.69 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 101 | 3.21 | 0 | Ionic (Ligand Cationic) |
| C7' | CD1 | LEU- 107 | 3.76 | 0 | Hydrophobic |
| C5' | CD1 | LEU- 107 | 4.21 | 0 | Hydrophobic |
| C5' | CD2 | LEU- 108 | 4.31 | 0 | Hydrophobic |
| C7' | CG1 | VAL- 111 | 4.49 | 0 | Hydrophobic |
| O31 | CZ | ARG- 131 | 3.88 | 0 | Ionic (Protein Cationic) |
| O32 | CZ | ARG- 131 | 3.66 | 0 | Ionic (Protein Cationic) |
| O31 | NH1 | ARG- 131 | 3 | 167.3 | H-Bond (Protein Donor) |
| O32 | NH2 | ARG- 131 | 2.91 | 171.36 | H-Bond (Protein Donor) |
| C7' | CE | MET- 208 | 3.59 | 0 | Hydrophobic |
| C3' | SD | MET- 208 | 4.44 | 0 | Hydrophobic |
| C7' | CD1 | LEU- 213 | 4.4 | 0 | Hydrophobic |
| C3' | CB | ALA- 216 | 4.03 | 0 | Hydrophobic |
| C' | CD1 | PHE- 220 | 4.23 | 0 | Hydrophobic |
| CB2 | CE2 | PHE- 220 | 3.66 | 0 | Hydrophobic |
| C' | CE1 | PHE- 222 | 4.24 | 0 | Hydrophobic |
| OE1 | O | HOH- 770 | 2.76 | 179.96 | H-Bond (Protein Donor) |
| O32 | O | HOH- 893 | 3.33 | 151.95 | H-Bond (Protein Donor) |
