sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2009-12-04
| Name: | Cytochrome P450 |
|---|---|
| ID: | Q93H81_STRAX |
| AC: | Q93H81 |
| Organism: | Streptomyces avermitilis |
| Reign: | Bacteria |
| TaxID: | 33903 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 16.326 |
|---|---|
| Number of residues: | 55 |
| Including | |
| Standard Amino Acids: | 52 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.790 | 1792.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.08 | 39.92 |
| According to VolSite | |
| HET Code: | FLI |
|---|---|
| Formula: | C35H58O9 |
| Molecular weight: | 622.830 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.1 % |
| Polar Surface area: | 167.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 7 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 4.36361 | 46.1929 | 25.0844 |
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 |
| OB3 | O | GLN- 80 | 3.1 | 141.84 | H-Bond (Ligand Donor) |
| C29 | CB | PRO- 82 | 3.66 | 0 | Hydrophobic |
| C13 | CB | PRO- 82 | 4.11 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 88 | 3.8 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 88 | 3.96 | 0 | Hydrophobic |
| C8 | CH2 | TRP- 89 | 4.24 | 0 | Hydrophobic |
| C6 | CZ2 | TRP- 89 | 3.74 | 0 | Hydrophobic |
| C10 | SD | MET- 172 | 4 | 0 | Hydrophobic |
| C2 | CE | MET- 173 | 4.35 | 0 | Hydrophobic |
| C4 | CE | MET- 173 | 3.76 | 0 | Hydrophobic |
| C6 | SD | MET- 173 | 3.93 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 193 | 4.47 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 193 | 3.82 | 0 | Hydrophobic |
| C26 | CB | ALA- 237 | 3.57 | 0 | Hydrophobic |
| C26 | CG2 | THR- 241 | 4.37 | 0 | Hydrophobic |
| C5P | CG2 | VAL- 313 | 3.69 | 0 | Hydrophobic |
| C2P | CG1 | VAL- 388 | 4.31 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 388 | 3.81 | 0 | Hydrophobic |
| C2 | CE2 | PHE- 389 | 4.35 | 0 | Hydrophobic |
| C26 | CE2 | PHE- 389 | 3.97 | 0 | Hydrophobic |
| C2P | CZ | PHE- 389 | 3.77 | 0 | Hydrophobic |
| C4P | CE1 | PHE- 389 | 4.38 | 0 | Hydrophobic |
| C28 | CZ | PHE- 389 | 3.96 | 0 | Hydrophobic |
