sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.820 Å
X-ray
2012-02-29
| Name: | Nucleoprotein |
|---|---|
| ID: | B4URF1_9INFA |
| AC: | B4URF1 |
| Organism: | Influenza A virus ) |
| Reign: | Viruses |
| TaxID: | 382835 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 53 % |
| B | 47 % |
| B-Factor: | 41.470 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.836 | 1167.750 |
| % Hydrophobic | % Polar |
|---|---|
| 39.88 | 60.12 |
| According to VolSite | |
| HET Code: | 0MS |
|---|---|
| Formula: | C21H20BrClN4O2 |
| Molecular weight: | 475.766 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.2 % |
| Polar Surface area: | 62.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 24.4877 | -35.9524 | 19.0322 |
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 |
| C16 | CE2 | TYR- 52 | 4.44 | 0 | Hydrophobic |
| C20 | CZ | TYR- 52 | 3.7 | 0 | Hydrophobic |
| C21 | CB | TYR- 52 | 4.03 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 56 | 3.95 | 0 | Hydrophobic |
| CL2 | CD | ARG- 99 | 3.23 | 0 | Hydrophobic |
| C4 | CD | ARG- 99 | 3.45 | 0 | Hydrophobic |
| C7 | CD | ARG- 99 | 3.75 | 0 | Hydrophobic |
| C21 | CH2 | TRP- 104 | 3.96 | 0 | Hydrophobic |
| CL2 | CZ2 | TRP- 104 | 3.89 | 0 | Hydrophobic |
| C16 | CD1 | TYR- 289 | 3.72 | 0 | Hydrophobic |
| C20 | CD1 | TYR- 289 | 3.79 | 0 | Hydrophobic |
| BR2 | CZ | TYR- 289 | 3.87 | 0 | Hydrophobic |
| C1 | CD1 | TYR- 289 | 3.49 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 289 | 3.95 | 0 | Aromatic Face/Face |
| BR2 | CE1 | TYR- 296 | 4.07 | 0 | Hydrophobic |
| BR2 | CB | ASP- 302 | 3.97 | 0 | Hydrophobic |
| BR2 | CG | ARG- 305 | 4.17 | 0 | Hydrophobic |
| C11 | CG | ARG- 305 | 3.58 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 306 | 4.14 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 306 | 4.46 | 0 | Hydrophobic |
| BR2 | CB | LEU- 306 | 3.98 | 0 | Hydrophobic |
| C20 | CB | ASN- 309 | 3.78 | 0 | Hydrophobic |
| C21 | CG | TYR- 313 | 3.56 | 0 | Hydrophobic |
