sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2005-07-25
| Name: | Sulfotransferase 1A1 |
|---|---|
| ID: | ST1A1_HUMAN |
| AC: | P50225 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.8.2.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 48.370 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.597 | 556.875 |
| % Hydrophobic | % Polar |
|---|---|
| 79.39 | 20.61 |
| According to VolSite | |
| HET Code: | EST |
|---|---|
| Formula: | C18H24O2 |
| Molecular weight: | 272.382 g/mol |
| DrugBank ID: | DB00783 |
| Buried Surface Area: | 64.78 % |
| 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 |
|---|---|---|
| 129.009 | -55.6587 | 0.4333 |
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 |
| C12 | CD1 | ILE- 21 | 4.46 | 0 | Hydrophobic |
| C12 | CZ | PHE- 24 | 3.74 | 0 | Hydrophobic |
| C11 | CZ | PHE- 24 | 3.93 | 0 | Hydrophobic |
| C2 | CB | PRO- 47 | 3.54 | 0 | Hydrophobic |
| C3 | CD | LYS- 48 | 4.37 | 0 | Hydrophobic |
| O3 | N | LYS- 48 | 3.29 | 141 | H-Bond (Protein Donor) |
| C9 | CE2 | PHE- 81 | 3.92 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 84 | 4.12 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 84 | 3.95 | 0 | Hydrophobic |
| C6 | CZ | PHE- 142 | 4.42 | 0 | Hydrophobic |
| C11 | CZ | PHE- 142 | 4.29 | 0 | Hydrophobic |
| C18 | CB | ALA- 146 | 3.69 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 148 | 4.35 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 148 | 3.68 | 0 | Hydrophobic |
| C7 | CE2 | TYR- 240 | 4.3 | 0 | Hydrophobic |
| C16 | CB | PHE- 247 | 4.14 | 0 | Hydrophobic |
| C15 | SD | MET- 248 | 3.88 | 0 | Hydrophobic |
| C18 | CG | MET- 248 | 3.97 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 255 | 4.06 | 0 | Hydrophobic |
