sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
1997-08-01
| Name: | Estrogen sulfotransferase, testis isoform |
|---|---|
| ID: | ST1E1_MOUSE |
| AC: | P49891 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 2.8.2.4 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 7 % |
| B | 93 % |
| B-Factor: | 18.541 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.724 | 1758.375 |
| % Hydrophobic | % Polar |
|---|---|
| 39.16 | 60.84 |
| According to VolSite | |
| HET Code: | EST |
|---|---|
| Formula: | C18H24O2 |
| Molecular weight: | 272.382 g/mol |
| DrugBank ID: | DB00783 |
| Buried Surface Area: | 62.18 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 13.9289 | 24.1451 | 34.521 |
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 |
| C15 | CZ | PHE- 24 | 4.23 | 0 | Hydrophobic |
| C18 | CZ | PHE- 24 | 4.32 | 0 | Hydrophobic |
| C8 | CZ | PHE- 24 | 4.22 | 0 | Hydrophobic |
| C18 | SG | CYS- 84 | 3.52 | 0 | Hydrophobic |
| O17 | OD1 | ASN- 86 | 3.06 | 148.26 | H-Bond (Ligand Donor) |
| C18 | CD1 | ILE- 90 | 4.05 | 0 | Hydrophobic |
| O3 | NZ | LYS- 106 | 2.85 | 173.85 | H-Bond (Protein Donor) |
| O3 | NE2 | HIS- 108 | 2.87 | 145.79 | H-Bond (Ligand Donor) |
| C9 | CZ | PHE- 142 | 4.36 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 142 | 3.72 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 146 | 4.2 | 0 | Hydrophobic |
| C7 | CZ | TYR- 149 | 3.93 | 0 | Hydrophobic |
| C15 | CZ | TYR- 149 | 4.32 | 0 | Hydrophobic |
| C11 | SD | MET- 248 | 4.19 | 0 | Hydrophobic |
