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
2009-10-26
| Name: | FMN-dependent NADH-azoreductase 1 |
|---|---|
| ID: | AZOR1_PSEAE |
| AC: | Q9I5F3 |
| Organism: | Pseudomonas aeruginosa |
| Reign: | Bacteria |
| TaxID: | 208964 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 27 % |
| B | 73 % |
| B-Factor: | 41.857 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | FMN |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.736 | 658.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.85 | 46.15 |
| According to VolSite | |
| HET Code: | MRE |
|---|---|
| Formula: | C15H14N3O2 |
| Molecular weight: | 268.291 g/mol |
| DrugBank ID: | DB08209 |
| Buried Surface Area: | 60.2 % |
| Polar Surface area: | 68.09 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -21.2814 | -7.64005 | 21.4238 |
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 |
| C3 | CZ | PHE- 60 | 3.07 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 114 | 4.4 | 0 | Hydrophobic |
| C6' | CE1 | PHE- 131 | 3.11 | 0 | Hydrophobic |
| O | O | GLU- 188 | 3.02 | 151.72 | H-Bond (Ligand Donor) |
| C2 | C1' | FMN- 213 | 3.81 | 0 | Hydrophobic |
