sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.370 Å
X-ray
2007-08-19
| Name: | Putative FAD-monooxygenase |
|---|---|
| ID: | Q8KI25_NOCAE |
| AC: | Q8KI25 |
| Organism: | Lechevalieria aerocolonigenes |
| Reign: | Bacteria |
| TaxID: | 68170 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 36.877 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.226 | 1073.250 |
| % Hydrophobic | % Polar |
|---|---|
| 56.29 | 43.71 |
| According to VolSite | |
| HET Code: | 7CK |
|---|---|
| Formula: | C21H12N3O3 |
| Molecular weight: | 354.338 g/mol |
| DrugBank ID: | DB07241 |
| Buried Surface Area: | 74.83 % |
| Polar Surface area: | 107.73 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 6 |
| Aromatic rings: | 6 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -3.04626 | 13.7529 | 43.5573 |
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 |
| C9 | CB | THR- 49 | 4.15 | 0 | Hydrophobic |
| C8 | CZ | PHE- 216 | 3.37 | 0 | Hydrophobic |
| C3 | CB | PHE- 227 | 4.42 | 0 | Hydrophobic |
| C16 | CG | PRO- 228 | 3.84 | 0 | Hydrophobic |
| C15 | CG | PRO- 228 | 3.85 | 0 | Hydrophobic |
| O27 | NH1 | ARG- 230 | 2.57 | 133.91 | H-Bond (Protein Donor) |
| O27 | CZ | ARG- 230 | 3.54 | 0 | Ionic (Protein Cationic) |
| C22 | CB | PRO- 303 | 4.34 | 0 | Hydrophobic |
| C15 | CG | PRO- 303 | 4.08 | 0 | Hydrophobic |
| C17 | CB | SER- 304 | 3.99 | 0 | Hydrophobic |
| C14 | CB | SER- 304 | 3.83 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 358 | 3.67 | 0 | Hydrophobic |
| N12 | OE2 | GLU- 396 | 2.77 | 148.98 | H-Bond (Ligand Donor) |
| N13 | OE2 | GLU- 396 | 2.77 | 148.25 | H-Bond (Ligand Donor) |
| C11 | CG | GLU- 396 | 4.12 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 397 | 3.47 | 0 | Hydrophobic |
