sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2014-06-24
| Name: | Nitric oxide synthase oxygenase |
|---|---|
| ID: | NOSO_BACSU |
| AC: | O34453 |
| Organism: | Bacillus subtilis |
| Reign: | Bacteria |
| TaxID: | 224308 |
| EC Number: | 1.14.13.165 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.639 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.195 | 1090.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.70 | 48.30 |
| According to VolSite | |
| HET Code: | INE |
|---|---|
| Formula: | C7H4BrN3O2 |
| Molecular weight: | 242.030 g/mol |
| DrugBank ID: | DB01997 |
| Buried Surface Area: | 82.83 % |
| Polar Surface area: | 74.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 2.56415 | 17.1965 | 25.9398 |
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 |
| C8 | CG | PRO- 216 | 4.13 | 0 | Hydrophobic |
| C4 | CG1 | ILE- 218 | 4.21 | 0 | Hydrophobic |
| BR | CG1 | ILE- 218 | 4.01 | 0 | Hydrophobic |
| BR | CD1 | PHE- 235 | 3.28 | 0 | Hydrophobic |
| N1 | O | TRP- 238 | 2.67 | 144.87 | H-Bond (Ligand Donor) |
| O11 | N | MET- 240 | 2.98 | 155.11 | H-Bond (Protein Donor) |
| C6 | CG | GLU- 243 | 4.28 | 0 | Hydrophobic |
