sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2016-03-16
| Name: | Putative cytochrome P450 |
|---|---|
| ID: | Q70AS3_STRPE |
| AC: | Q70AS3 |
| Organism: | Streptomyces peucetius |
| Reign: | Bacteria |
| TaxID: | 1950 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 91 % |
| C | 9 % |
| B-Factor: | 45.248 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.303 | 513.000 |
| % Hydrophobic | % Polar |
|---|---|
| 54.61 | 45.39 |
| According to VolSite | |
| HET Code: | 2OH |
|---|---|
| Formula: | C15H16O2 |
| Molecular weight: | 228.286 g/mol |
| DrugBank ID: | DB06973 |
| Buried Surface Area: | 68.62 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 56.7272 | -4.16612 | 52.8219 |
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 |
| C10 | CB | PRO- 82 | 3.89 | 0 | Hydrophobic |
| C14 | CG | PRO- 82 | 3.46 | 0 | Hydrophobic |
| C12 | CB | SER- 86 | 4.15 | 0 | Hydrophobic |
| O2 | NE2 | GLN- 177 | 3.37 | 165.38 | H-Bond (Protein Donor) |
| C14 | CB | ALA- 180 | 3.89 | 0 | Hydrophobic |
| C9 | CB | ALA- 181 | 4.07 | 0 | Hydrophobic |
| C8 | CB | ALA- 181 | 3.88 | 0 | Hydrophobic |
| C8 | SD | MET- 187 | 4.15 | 0 | Hydrophobic |
| C7 | SD | MET- 187 | 4.1 | 0 | Hydrophobic |
| C7 | CE | MET- 187 | 3.62 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 189 | 3.88 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 193 | 4.11 | 0 | Hydrophobic |
| C12 | CG2 | THR- 233 | 3.39 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 236 | 3.8 | 0 | Hydrophobic |
