sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2008-09-08
| Name: | Reverse transcriptase/RNaseH |
|---|---|
| ID: | Q72547_9HIV1 |
| AC: | Q72547 |
| Organism: | Human immunodeficiency virus 1 |
| Reign: | Viruses |
| TaxID: | 11676 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 94 % |
| B | 6 % |
| B-Factor: | 56.861 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.241 | 1248.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.19 | 50.81 |
| According to VolSite | |
| HET Code: | I15 |
|---|---|
| Formula: | C16H9FN4O |
| Molecular weight: | 292.267 g/mol |
| DrugBank ID: | DB07935 |
| Buried Surface Area: | 80.53 % |
| Polar Surface area: | 85.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -9.29086 | -13.1327 | 18.1694 |
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 |
| C3 | CB | LEU- 100 | 3.87 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 100 | 4.2 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 100 | 3.49 | 0 | Hydrophobic |
| C3 | CB | LYS- 103 | 4.29 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 106 | 4.36 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 106 | 3.87 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 108 | 4.07 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 179 | 3.94 | 0 | Hydrophobic |
| C10 | CD2 | TYR- 181 | 3.66 | 0 | Hydrophobic |
| C10 | CB | TYR- 188 | 4.28 | 0 | Hydrophobic |
| C13 | CB | TYR- 188 | 3.83 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 188 | 3.99 | 0 | Aromatic Face/Face |
| F1 | CD2 | PHE- 227 | 3.55 | 0 | Hydrophobic |
| F1 | CB | LEU- 234 | 3.46 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 234 | 3.35 | 0 | Hydrophobic |
| C12 | CZ | TYR- 318 | 3.32 | 0 | Hydrophobic |
