sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2000-02-02
| Name: | Glutathione S-transferase 2 |
|---|---|
| ID: | GSTM2_CHICK |
| AC: | P20136 |
| Organism: | Gallus gallus |
| Reign: | Eukaryota |
| TaxID: | 9031 |
| EC Number: | 2.5.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 87 % |
| D | 13 % |
| B-Factor: | 29.876 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.468 | 513.000 |
| % Hydrophobic | % Polar |
|---|---|
| 48.03 | 51.97 |
| According to VolSite | |
| HET Code: | EPY |
|---|---|
| Formula: | C19H25N4O10S |
| Molecular weight: | 501.488 g/mol |
| DrugBank ID: | DB03706 |
| Buried Surface Area: | 48.96 % |
| Polar Surface area: | 266.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 11 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 3 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 16 |
| X | Y | Z |
|---|---|---|
| 93.6126 | 76.1801 | 30.5406 |
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 |
| S | CZ | TYR- 6 | 4.19 | 0 | Hydrophobic |
| C1A | CE1 | TYR- 6 | 4.28 | 0 | Hydrophobic |
| O3A | NE1 | TRP- 7 | 2.53 | 139.9 | H-Bond (Protein Donor) |
| C6C | CZ2 | TRP- 7 | 2.98 | 0 | Hydrophobic |
| C4B | CD2 | LEU- 12 | 4.27 | 0 | Hydrophobic |
| O7A | NZ | LYS- 49 | 3.03 | 174.05 | H-Bond (Protein Donor) |
| O7A | NZ | LYS- 49 | 3.03 | 0 | Ionic (Protein Cationic) |
| N1B | OD1 | ASN- 58 | 2.87 | 130.37 | H-Bond (Ligand Donor) |
| N5B | OE1 | GLN- 71 | 3.03 | 134.47 | H-Bond (Ligand Donor) |
| O6B | N | SER- 72 | 3.19 | 154.84 | H-Bond (Protein Donor) |
| O6B | OG | SER- 72 | 2.84 | 159.34 | H-Bond (Protein Donor) |
| O7B | N | SER- 72 | 3.18 | 143.99 | H-Bond (Protein Donor) |
| N5B | OD1 | ASP- 105 | 3.07 | 146.03 | H-Bond (Ligand Donor) |
| N5B | OD2 | ASP- 105 | 2.88 | 132.85 | H-Bond (Ligand Donor) |
| N5B | OD1 | ASP- 105 | 3.07 | 0 | Ionic (Ligand Cationic) |
| N5B | OD2 | ASP- 105 | 2.88 | 0 | Ionic (Ligand Cationic) |
| O2C | OH | TYR- 115 | 3.02 | 169.9 | H-Bond (Protein Donor) |
