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
1994-10-21
| Name: | 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase |
|---|---|
| ID: | HSD_STREX |
| AC: | P19992 |
| Organism: | Streptomyces exfoliatus |
| Reign: | Bacteria |
| TaxID: | 1905 |
| EC Number: | 1.1.1.53 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 5 % |
| D | 95 % |
| B-Factor: | 21.521 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.680 | 1161.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.91 | 47.09 |
| According to VolSite | |
| HET Code: | CBO |
|---|---|
| Formula: | C34H48O7 |
| Molecular weight: | 568.741 g/mol |
| DrugBank ID: | DB02329 |
| Buried Surface Area: | 48.34 % |
| Polar Surface area: | 123.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 0 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -13.6365 | -1.91729 | 17.3051 |
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 | CB | SER- 91 | 3.74 | 0 | Hydrophobic |
| C24 | CB | SER- 139 | 4.22 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 146 | 4.15 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 146 | 4.37 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 148 | 3.61 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 148 | 3.31 | 0 | Hydrophobic |
| C19 | CG2 | THR- 149 | 3.56 | 0 | Hydrophobic |
| C26 | CG2 | THR- 149 | 3.38 | 0 | Hydrophobic |
| C2 | CZ | TYR- 152 | 3.44 | 0 | Hydrophobic |
| C19 | CD2 | TYR- 152 | 3.46 | 0 | Hydrophobic |
| C1 | CE2 | TYR- 152 | 3.59 | 0 | Hydrophobic |
| O33 | OH | TYR- 152 | 3.15 | 167.94 | H-Bond (Protein Donor) |
| C7 | CE | MET- 184 | 3.49 | 0 | Hydrophobic |
| C25 | SD | MET- 184 | 3.82 | 0 | Hydrophobic |
| C6 | SD | MET- 184 | 4.02 | 0 | Hydrophobic |
| C27 | CE | MET- 184 | 3.97 | 0 | Hydrophobic |
| C18 | CG2 | THR- 193 | 4.46 | 0 | Hydrophobic |
| C21 | CG2 | THR- 193 | 3.8 | 0 | Hydrophobic |
| C27 | CB | THR- 193 | 3.96 | 0 | Hydrophobic |
| C34 | CB | THR- 193 | 4.44 | 0 | Hydrophobic |
| C14 | CG2 | THR- 193 | 4.26 | 0 | Hydrophobic |
| C24 | CZ3 | TRP- 243 | 4.41 | 0 | Hydrophobic |
| C6 | CH2 | TRP- 243 | 3.69 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 252 | 3.82 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 252 | 4.5 | 0 | Hydrophobic |
