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
2013-03-22
| Name: | Putative FAD-dependent oxygenase EncM |
|---|---|
| ID: | Q9KHK2_9ACTN |
| AC: | Q9KHK2 |
| Organism: | Streptomyces maritimus |
| Reign: | Bacteria |
| TaxID: | 115828 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.097 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 4 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.368 | 796.500 |
| % Hydrophobic | % Polar |
|---|---|
| 63.98 | 36.02 |
| According to VolSite | |
| HET Code: | HTK |
|---|---|
| Formula: | C14H16O4 |
| Molecular weight: | 248.274 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.3 % |
| Polar Surface area: | 71.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 0.182556 | 13.9208 | 34.7826 |
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 |
| C12 | CE | MET- 80 | 3.8 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 135 | 3.67 | 0 | Hydrophobic |
| C8 | CE1 | PHE- 150 | 4.28 | 0 | Hydrophobic |
| C3 | CG2 | THR- 245 | 3.51 | 0 | Hydrophobic |
| C2 | CB | ALA- 247 | 3.78 | 0 | Hydrophobic |
| O9 | OH | TYR- 249 | 3.41 | 158 | H-Bond (Protein Donor) |
| C5 | CD1 | LEU- 357 | 4.5 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 357 | 3.71 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 357 | 3.93 | 0 | Hydrophobic |
| C13 | CB | ALA- 385 | 4.36 | 0 | Hydrophobic |
| C10 | CZ | PHE- 419 | 3.72 | 0 | Hydrophobic |
| C12 | CE1 | PHE- 419 | 4.29 | 0 | Hydrophobic |
| C14 | C7M | FAD- 600 | 3.64 | 0 | Hydrophobic |
| C12 | C6 | FAD- 600 | 4.08 | 0 | Hydrophobic |
