sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.450 Å
X-ray
2011-01-24
| Name: | Genome polyprotein |
|---|---|
| ID: | POLG_HCVCO |
| AC: | Q9WMX2 |
| Organism: | Hepatitis C virus genotype 1b |
| Reign: | Viruses |
| TaxID: | 333284 |
| EC Number: | 2.7.7.48 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 25.337 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.194 | 580.500 |
| % Hydrophobic | % Polar |
|---|---|
| 44.19 | 55.81 |
| According to VolSite | |
| HET Code: | 46F |
|---|---|
| Formula: | C24H23ClF3N5O5S |
| Molecular weight: | 585.983 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.89 % |
| Polar Surface area: | 122.34 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 18.5855 | 10.1827 | 14.1935 |
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 |
| CL39 | CB | PHE- 193 | 3.95 | 0 | Hydrophobic |
| C10 | CD1 | PHE- 193 | 3.49 | 0 | Hydrophobic |
| C10 | CB | PHE- 193 | 4.04 | 0 | Hydrophobic |
| N29 | O | TYR- 195 | 2.93 | 132.75 | H-Bond (Ligand Donor) |
| C3 | CG | PRO- 197 | 4.08 | 0 | Hydrophobic |
| C22 | CD | ARG- 200 | 4.28 | 0 | Hydrophobic |
| C12 | CD | ARG- 200 | 3.82 | 0 | Hydrophobic |
| C4 | CB | CYS- 366 | 4.39 | 0 | Hydrophobic |
| C22 | CB | CYS- 366 | 3.98 | 0 | Hydrophobic |
| C22 | CB | SER- 368 | 3.83 | 0 | Hydrophobic |
| C22 | CG | LEU- 384 | 4.4 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 413 | 4.36 | 0 | Hydrophobic |
| F35 | CG2 | ILE- 413 | 4.17 | 0 | Hydrophobic |
| F37 | CD1 | ILE- 413 | 4.27 | 0 | Hydrophobic |
| C7 | SD | MET- 414 | 4.08 | 0 | Hydrophobic |
| C21 | CE | MET- 414 | 4.27 | 0 | Hydrophobic |
| C1 | CE | MET- 414 | 3.67 | 0 | Hydrophobic |
| F37 | CD1 | ILE- 447 | 4.12 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 447 | 3.74 | 0 | Hydrophobic |
| C21 | CG2 | ILE- 447 | 3.87 | 0 | Hydrophobic |
| C9 | CB | TYR- 448 | 3.95 | 0 | Hydrophobic |
| C9 | CB | ALA- 450 | 4.02 | 0 | Hydrophobic |
| C20 | CB | ALA- 450 | 3.86 | 0 | Hydrophobic |
| C20 | CE2 | TYR- 452 | 4.3 | 0 | Hydrophobic |
| F37 | CG | TYR- 452 | 3.36 | 0 | Hydrophobic |
| C13 | CZ | TYR- 452 | 3.41 | 0 | Hydrophobic |
| C24 | CD1 | TYR- 452 | 3.91 | 0 | Hydrophobic |
| F37 | CD1 | ILE- 454 | 3.24 | 0 | Hydrophobic |
| C24 | CG2 | ILE- 462 | 4.39 | 0 | Hydrophobic |
| F35 | CG1 | ILE- 462 | 4.04 | 0 | Hydrophobic |
| F36 | CG1 | ILE- 462 | 4.18 | 0 | Hydrophobic |
| F35 | CD1 | LEU- 466 | 3.97 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 466 | 3.88 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 466 | 3.62 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 547 | 3.89 | 0 | Hydrophobic |
| F35 | CG | LEU- 547 | 4.37 | 0 | Hydrophobic |
| C6 | CG | LEU- 547 | 3.47 | 0 | Hydrophobic |
| F36 | CB | TRP- 550 | 3.22 | 0 | Hydrophobic |
| C18 | CE1 | TYR- 555 | 4.28 | 0 | Hydrophobic |
| C10 | CB | SER- 556 | 4.15 | 0 | Hydrophobic |
| CL39 | CB | SER- 556 | 3.55 | 0 | Hydrophobic |
