sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2005-02-15
| Name: | Polyprotein |
|---|---|
| ID: | O93077_9HEPC |
| AC: | O93077 |
| Organism: | Hepatitis C virus |
| Reign: | Viruses |
| TaxID: | 11103 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 43.550 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.281 | 887.625 |
| % Hydrophobic | % Polar |
|---|---|
| 45.63 | 54.37 |
| According to VolSite | |
| HET Code: | PH7 |
|---|---|
| Formula: | C22H15BrNO4 |
| Molecular weight: | 437.263 g/mol |
| DrugBank ID: | DB01720 |
| Buried Surface Area: | 58.52 % |
| Polar Surface area: | 78.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -10.9125 | 56.2131 | 49.7623 |
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 |
| CA3 | CG | PRO- 197 | 3.73 | 0 | Hydrophobic |
| CB6 | CD | ARG- 200 | 4.47 | 0 | Hydrophobic |
| BRA2 | CD | ARG- 200 | 3.98 | 0 | Hydrophobic |
| CA1 | CD | ARG- 200 | 3.63 | 0 | Hydrophobic |
| CB3 | CB | ASN- 316 | 4.2 | 0 | Hydrophobic |
| CB6 | CB | CYS- 366 | 4 | 0 | Hydrophobic |
| CB4 | SG | CYS- 366 | 3.28 | 0 | Hydrophobic |
| CA5 | CB | SER- 368 | 3.85 | 0 | Hydrophobic |
| CA4 | CB | LEU- 384 | 3.57 | 0 | Hydrophobic |
| CA3 | CD1 | LEU- 384 | 3.9 | 0 | Hydrophobic |
| CB5 | SD | MET- 414 | 4.23 | 0 | Hydrophobic |
| CA2 | SD | MET- 414 | 4.21 | 0 | Hydrophobic |
| CC3 | CG | MET- 414 | 3.37 | 0 | Hydrophobic |
| O | N | TYR- 448 | 2.79 | 167.22 | H-Bond (Protein Donor) |
| BRA2 | CZ | TYR- 448 | 4.29 | 0 | Hydrophobic |
| OAB | O | HOH- 801 | 3.48 | 160.87 | H-Bond (Protein Donor) |
