sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.840 Å
X-ray
2012-08-21
| Name: | Cytochrome P450 monooxygenase PikC |
|---|---|
| ID: | PIKC_STRVZ |
| AC: | O87605 |
| Organism: | Streptomyces venezuelae |
| Reign: | Bacteria |
| TaxID: | 54571 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 19.346 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.069 | 1636.875 |
| % Hydrophobic | % Polar |
|---|---|
| 56.08 | 43.92 |
| According to VolSite | |
| HET Code: | QLE |
|---|---|
| Formula: | C22H38NO5 |
| Molecular weight: | 396.541 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.1 % |
| Polar Surface area: | 74.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -22.8861 | -4.98714 | 7.25686 |
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 | CD2 | LEU- 93 | 3.97 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 93 | 4.23 | 0 | Hydrophobic |
| N | OE2 | GLU- 94 | 2.68 | 173.33 | H-Bond (Ligand Donor) |
| N | OE1 | GLU- 94 | 3.12 | 124.81 | H-Bond (Ligand Donor) |
| N | OE2 | GLU- 94 | 2.68 | 0 | Ionic (Ligand Cationic) |
| N | OE1 | GLU- 94 | 3.12 | 0 | Ionic (Ligand Cationic) |
| C18 | CD1 | PHE- 178 | 3.51 | 0 | Hydrophobic |
| O4 | NE2 | HIS- 238 | 2.87 | 163.02 | H-Bond (Protein Donor) |
| C10 | CD1 | ILE- 239 | 3.67 | 0 | Hydrophobic |
| C18 | CB | VAL- 242 | 4.41 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 242 | 3.73 | 0 | Hydrophobic |
| C6 | CB | ALA- 243 | 3.86 | 0 | Hydrophobic |
| C3 | CG2 | THR- 247 | 3.91 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 290 | 4.15 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 290 | 4.06 | 0 | Hydrophobic |
| C4 | CG2 | THR- 294 | 4.1 | 0 | Hydrophobic |
| C9 | CG2 | THR- 294 | 4.04 | 0 | Hydrophobic |
| C7 | CG2 | THR- 294 | 3.99 | 0 | Hydrophobic |
| C4 | CE | MET- 394 | 3.47 | 0 | Hydrophobic |
| C21 | CE | MET- 394 | 4.04 | 0 | Hydrophobic |
| C4 | CG1 | ILE- 395 | 4.24 | 0 | Hydrophobic |
