sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.620 Å
X-ray
2011-02-28
| Name: | 17beta-hydroxysteroid dehydrogenase |
|---|---|
| ID: | O93874_COCLU |
| AC: | O93874 |
| Organism: | Cochliobolus lunatus |
| Reign: | Eukaryota |
| TaxID: | 5503 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 42.194 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.986 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 56.95 | 43.05 |
| According to VolSite | |
| HET Code: | KMP |
|---|---|
| Formula: | C15H8O6 |
| Molecular weight: | 284.220 g/mol |
| DrugBank ID: | DB01852 |
| Buried Surface Area: | 67.93 % |
| Polar Surface area: | 112.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 15.6586 | -6.62152 | 3.67129 |
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 |
| C6 | CG2 | THR- 155 | 4.46 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 212 | 3.66 | 0 | Aromatic Face/Face |
| C14 | CB | TYR- 212 | 3.77 | 0 | Hydrophobic |
| C16 | CG1 | ILE- 213 | 3.95 | 0 | Hydrophobic |
| C15 | CB | ALA- 228 | 3.69 | 0 | Hydrophobic |
| C18 | CB | ALA- 231 | 3.72 | 0 | Hydrophobic |
