sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2012-06-11
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 34.794 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.513 | 1110.375 |
| % Hydrophobic | % Polar |
|---|---|
| 50.76 | 49.24 |
| According to VolSite | |
| HET Code: | CUE |
|---|---|
| Formula: | C15H8O5 |
| Molecular weight: | 268.221 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.2 % |
| Polar Surface area: | 79.9 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -6.8396 | -17.9116 | 8.50695 |
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 |
| CAD | CG2 | THR- 155 | 4.21 | 0 | Hydrophobic |
| CAI | CB | TYR- 212 | 4.43 | 0 | Hydrophobic |
| CAR | CB | TYR- 212 | 3.57 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 212 | 3.88 | 0 | Aromatic Face/Face |
| CAG | CD1 | ILE- 213 | 4.09 | 0 | Hydrophobic |
| CAE | CG1 | ILE- 213 | 3.54 | 0 | Hydrophobic |
| CAG | CB | ALA- 228 | 3.44 | 0 | Hydrophobic |
