sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2013-03-25
| Name: | Estrogen sulfotransferase |
|---|---|
| ID: | ST1E1_HUMAN |
| AC: | P49888 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.8.2.4 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.106 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.202 | 985.500 |
| % Hydrophobic | % Polar |
|---|---|
| 58.90 | 41.10 |
| According to VolSite | |
| HET Code: | YUG |
|---|---|
| Formula: | C12H5Br4O2 |
| Molecular weight: | 500.783 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.2 % |
| Polar Surface area: | 32.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -8.8585 | -14.2508 | 31.2852 |
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 |
| BR4 | CE2 | TYR- 20 | 4.11 | 0 | Hydrophobic |
| BR1 | CZ | PHE- 23 | 3.86 | 0 | Hydrophobic |
| BR4 | CB | PRO- 46 | 3.82 | 0 | Hydrophobic |
| BR1 | CD2 | PHE- 80 | 3.98 | 0 | Hydrophobic |
| BR1 | CB | CYS- 83 | 3.99 | 0 | Hydrophobic |
| C3' | CG | LYS- 85 | 4.05 | 0 | Hydrophobic |
| O3 | NZ | LYS- 105 | 3 | 174.97 | H-Bond (Protein Donor) |
| O3 | NE2 | HIS- 107 | 3.01 | 159.14 | H-Bond (Protein Donor) |
| BR4 | CE2 | PHE- 141 | 4.26 | 0 | Hydrophobic |
| C6' | CG1 | VAL- 145 | 3.43 | 0 | Hydrophobic |
| C5' | CG1 | VAL- 145 | 3.4 | 0 | Hydrophobic |
| BR3 | CB | ALA- 146 | 4.45 | 0 | Hydrophobic |
| BR4 | CE2 | TYR- 168 | 4.06 | 0 | Hydrophobic |
| BR2 | CE1 | TYR- 239 | 3.88 | 0 | Hydrophobic |
| C4' | CG2 | ILE- 246 | 3.92 | 0 | Hydrophobic |
| C5' | CG2 | ILE- 246 | 3.31 | 0 | Hydrophobic |
| BR2 | CE | MET- 247 | 4.18 | 0 | Hydrophobic |
| C6' | CE | MET- 247 | 3.89 | 0 | Hydrophobic |
