sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2008-10-31
| Name: | Bile salt sulfotransferase |
|---|---|
| ID: | ST2A1_HUMAN |
| AC: | Q06520 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.8.2.14 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 29.100 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.251 | 864.000 |
| % Hydrophobic | % Polar |
|---|---|
| 65.63 | 34.38 |
| According to VolSite | |
| HET Code: | 4OA |
|---|---|
| Formula: | C24H39O3 |
| Molecular weight: | 375.565 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.85 % |
| Polar Surface area: | 60.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 26.5174 | -19.8505 | -11.0384 |
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 |
| C1 | CG | PRO- 14 | 4.11 | 0 | Hydrophobic |
| C19 | CG | PRO- 14 | 3.71 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 18 | 3.62 | 0 | Hydrophobic |
| C7 | CH2 | TRP- 77 | 4.48 | 0 | Hydrophobic |
| C9 | CH2 | TRP- 77 | 4.08 | 0 | Hydrophobic |
| C2 | CZ2 | TRP- 77 | 3.9 | 0 | Hydrophobic |
| C12 | CZ3 | TRP- 77 | 3.65 | 0 | Hydrophobic |
| C21 | CB | SER- 80 | 3.9 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 82 | 3.92 | 0 | Hydrophobic |
| O1B | NE2 | HIS- 99 | 2.99 | 144.47 | H-Bond (Ligand Donor) |
| C6 | CE2 | PHE- 133 | 3.82 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 134 | 4.3 | 0 | Hydrophobic |
| C5 | CZ3 | TRP- 134 | 3.9 | 0 | Hydrophobic |
| C6 | CE | MET- 137 | 3.44 | 0 | Hydrophobic |
| C18 | CZ | PHE- 139 | 4.11 | 0 | Hydrophobic |
| C19 | CE2 | PHE- 139 | 3.64 | 0 | Hydrophobic |
| C8 | CZ | PHE- 139 | 4.34 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 140 | 4.23 | 0 | Hydrophobic |
| C7 | CE2 | TYR- 231 | 3.95 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 234 | 4.48 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 234 | 3.52 | 0 | Hydrophobic |
| C15 | CD2 | TYR- 238 | 4.12 | 0 | Hydrophobic |
| C20 | CZ | TYR- 238 | 4.21 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 238 | 3.34 | 0 | Hydrophobic |
