sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2006-01-30
| Name: | Polyprotein |
|---|---|
| ID: | Q99AU2_9HEPC |
| AC: | Q99AU2 |
| Organism: | Hepatitis C virus subtype 1b |
| Reign: | Viruses |
| TaxID: | 31647 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 17.116 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.017 | 594.000 |
| % Hydrophobic | % Polar |
|---|---|
| 27.84 | 72.16 |
| According to VolSite | |
| HET Code: | 888 |
|---|---|
| Formula: | C21H20N3O4S |
| Molecular weight: | 410.466 g/mol |
| DrugBank ID: | DB07275 |
| Buried Surface Area: | 60.94 % |
| Polar Surface area: | 110.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 9.52672 | 44.4307 | 49.973 |
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 |
| C38 | CG | PRO- 197 | 3.8 | 0 | Hydrophobic |
| C38 | CD | ARG- 200 | 4.15 | 0 | Hydrophobic |
| C7 | CD | ARG- 200 | 3.58 | 0 | Hydrophobic |
| C3 | CB | ASN- 316 | 3.92 | 0 | Hydrophobic |
| C3 | CB | ASP- 319 | 4.04 | 0 | Hydrophobic |
| C2 | SG | CYS- 366 | 4 | 0 | Hydrophobic |
| C7 | CB | CYS- 366 | 3.65 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 384 | 4.27 | 0 | Hydrophobic |
| C38 | CD2 | LEU- 384 | 3.58 | 0 | Hydrophobic |
| C24 | CB | MET- 414 | 3.54 | 0 | Hydrophobic |
| C18 | CE | MET- 414 | 4.23 | 0 | Hydrophobic |
| C23 | CG | MET- 414 | 3.33 | 0 | Hydrophobic |
| C38 | CE | MET- 414 | 3.77 | 0 | Hydrophobic |
| C31 | CZ | TYR- 415 | 3.93 | 0 | Hydrophobic |
| O29 | N | TYR- 448 | 3.45 | 144.26 | H-Bond (Protein Donor) |
| C38 | CZ | TYR- 448 | 4.42 | 0 | Hydrophobic |
| C35 | CE1 | TYR- 448 | 4.08 | 0 | Hydrophobic |
| C5 | CB | SER- 556 | 4.22 | 0 | Hydrophobic |
