sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
1998-01-09
| Name: | Glutathione S-transferase P 1 |
|---|---|
| ID: | GSTP1_MOUSE |
| AC: | P19157 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 2.5.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 7 % |
| F | 93 % |
| B-Factor: | 6.660 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.684 | 1110.375 |
| % Hydrophobic | % Polar |
|---|---|
| 34.35 | 65.65 |
| According to VolSite | |
| HET Code: | GTB |
|---|---|
| Formula: | C17H21N4O8S |
| Molecular weight: | 441.436 g/mol |
| DrugBank ID: | DB03686 |
| Buried Surface Area: | 55.1 % |
| Polar Surface area: | 237.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 3 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 3 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| 7.40893 | 99.9135 | 39.1722 |
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- 7 | 3.92 | 0 | Hydrophobic |
| CB2 | CE2 | PHE- 8 | 3.51 | 0 | Hydrophobic |
| C5' | CB | PHE- 8 | 4.3 | 0 | Hydrophobic |
| C5' | CG2 | VAL- 10 | 3.59 | 0 | Hydrophobic |
| O11 | CZ | ARG- 13 | 3.68 | 0 | Ionic (Protein Cationic) |
| CB1 | CD | ARG- 13 | 4.09 | 0 | Hydrophobic |
| O31 | NE1 | TRP- 38 | 2.87 | 140.87 | H-Bond (Protein Donor) |
| CG1 | CB | GLN- 51 | 4.03 | 0 | Hydrophobic |
| O32 | NE2 | GLN- 51 | 3.27 | 137.01 | H-Bond (Protein Donor) |
| O2 | N | LEU- 52 | 3.17 | 147.42 | H-Bond (Protein Donor) |
| O11 | OG | SER- 65 | 2.66 | 168.92 | H-Bond (Protein Donor) |
| O11 | N | SER- 65 | 3.4 | 144.32 | H-Bond (Protein Donor) |
| O12 | N | SER- 65 | 3.04 | 159.37 | H-Bond (Protein Donor) |
| N1 | OD1 | ASP- 98 | 3.67 | 0 | Ionic (Ligand Cationic) |
| N1 | OD2 | ASP- 98 | 3.11 | 0 | Ionic (Ligand Cationic) |
| N1 | OD2 | ASP- 98 | 3.11 | 162.02 | H-Bond (Ligand Donor) |
| C' | CZ | TYR- 108 | 4.24 | 0 | Hydrophobic |
