sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2011-10-06
| 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: | 18.141 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.289 | 698.625 |
| % Hydrophobic | % Polar |
|---|---|
| 67.15 | 32.85 |
| According to VolSite | |
| HET Code: | 3QV |
|---|---|
| Formula: | C10H5NO3 |
| Molecular weight: | 187.152 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.59 % |
| Polar Surface area: | 70.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 24.5486 | 20.5264 | 15.1262 |
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 |
| DuAr | DuAr | PHE- 76 | 3.82 | 0 | Aromatic Edge/Face |
| C1 | CB | PHE- 76 | 3.42 | 0 | Hydrophobic |
| C10 | CE | MET- 77 | 3.63 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 89 | 3.76 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 243 | 4.07 | 0 | Hydrophobic |
| O1 | O | HOH- 391 | 3.25 | 161.78 | H-Bond (Ligand Donor) |
