sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.860 Å
X-ray
2006-05-11
| Name: | Orf1a polyprotein |
|---|---|
| ID: | Q6RCZ9_CVHSA |
| AC: | Q6RCZ9 |
| Organism: | SARS coronavirus TW6 |
| Reign: | Viruses |
| TaxID: | 258969 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 30.927 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.832 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 33.89 | 66.11 |
| According to VolSite | |
| HET Code: | D3F |
|---|---|
| Formula: | C14H7Cl2F3N2O6S |
| Molecular weight: | 459.181 g/mol |
| DrugBank ID: | DB07620 |
| Buried Surface Area: | 55.05 % |
| Polar Surface area: | 134.15 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -24.6381 | -41.2324 | 5.42461 |
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 |
| CL2 | CD2 | LEU- 27 | 3.46 | 0 | Hydrophobic |
| C7 | CB | PRO- 39 | 4.23 | 0 | Hydrophobic |
| CL2 | CB | PRO- 39 | 3.46 | 0 | Hydrophobic |
| C7 | CB | HIS- 41 | 3.28 | 0 | Hydrophobic |
| C1 | CB | HIS- 41 | 3.73 | 0 | Hydrophobic |
| C6 | CB | HIS- 41 | 3.52 | 0 | Hydrophobic |
| DuAr | DuAr | HIS- 41 | 3.91 | 0 | Aromatic Face/Face |
| CL2 | CB | CYS- 145 | 3.3 | 0 | Hydrophobic |
| C7 | CB | HIS- 164 | 3.54 | 0 | Hydrophobic |
| C8 | CB | MET- 165 | 4.23 | 0 | Hydrophobic |
| C10 | CG | MET- 165 | 3.64 | 0 | Hydrophobic |
| C11 | CB | MET- 165 | 3.94 | 0 | Hydrophobic |
| F3 | SD | MET- 165 | 3.27 | 0 | Hydrophobic |
| F1 | CD2 | LEU- 167 | 4.15 | 0 | Hydrophobic |
| F3 | CD2 | LEU- 167 | 3.73 | 0 | Hydrophobic |
| F2 | NE2 | GLN- 192 | 2.71 | 152.61 | Weak HBond PROT |
| F2 | CG | GLN- 192 | 3.44 | 0 | Hydrophobic |
