sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
1995-03-30
| Name: | Gag-Pol polyprotein |
|---|---|
| ID: | POL_HV1B1 |
| AC: | P03366 |
| Organism: | Human immunodeficiency virus type 1 group M subtype B |
| Reign: | Viruses |
| TaxID: | 11678 |
| EC Number: | 2.7.7.49 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 96 % |
| B | 4 % |
| B-Factor: | 31.943 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.604 | 577.125 |
| % Hydrophobic | % Polar |
|---|---|
| 68.42 | 31.58 |
| According to VolSite | |
| HET Code: | TBO |
|---|---|
| Formula: | C16H21ClN3S |
| Molecular weight: | 322.876 g/mol |
| DrugBank ID: | DB08600 |
| Buried Surface Area: | 67.63 % |
| Polar Surface area: | 51.8 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 146.09 | -24.4149 | 74.7708 |
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 |
| C15 | CD1 | LEU- 100 | 4.18 | 0 | Hydrophobic |
| C1A | CD1 | LEU- 100 | 3.68 | 0 | Hydrophobic |
| N1 | O | LYS- 101 | 2.63 | 152.51 | H-Bond (Ligand Donor) |
| CL8 | CG1 | VAL- 106 | 4.33 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 179 | 3.46 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 179 | 3.76 | 0 | Hydrophobic |
| C11 | CB | TYR- 181 | 3.41 | 0 | Hydrophobic |
| C16 | CD2 | TYR- 181 | 3.9 | 0 | Hydrophobic |
| CL8 | CD2 | TYR- 188 | 3.54 | 0 | Hydrophobic |
| C11 | CB | TYR- 188 | 3.9 | 0 | Hydrophobic |
| C16 | CE2 | TYR- 188 | 3.37 | 0 | Hydrophobic |
| CL8 | CD2 | PHE- 227 | 3.75 | 0 | Hydrophobic |
| C15 | CZ3 | TRP- 229 | 3.22 | 0 | Hydrophobic |
| C16 | CE2 | TRP- 229 | 3.67 | 0 | Hydrophobic |
| CL8 | CB | LEU- 234 | 4.1 | 0 | Hydrophobic |
| C9 | CB | LEU- 234 | 4.12 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 234 | 4.38 | 0 | Hydrophobic |
