sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2010-08-04
| Name: | Gag-Pol polyprotein |
|---|---|
| ID: | POL_HV1A2 |
| AC: | P03369 |
| Organism: | Human immunodeficiency virus type 1 group M subtype B |
| Reign: | Viruses |
| TaxID: | 11685 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 49 % |
| B | 51 % |
| B-Factor: | 20.631 |
|---|---|
| Number of residues: | 46 |
| Including | |
| Standard Amino Acids: | 45 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.866 | 688.500 |
| % Hydrophobic | % Polar |
|---|---|
| 42.16 | 57.84 |
| According to VolSite | |
| HET Code: | K2E |
|---|---|
| Formula: | C30H40N2O9S |
| Molecular weight: | 604.712 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.21 % |
| Polar Surface area: | 141.24 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 14 |
| X | Y | Z |
|---|---|---|
| 19.5509 | 30.1857 | 14.2089 |
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 | CD2 | LEU- 23 | 4.01 | 0 | Hydrophobic |
| C32 | CD1 | LEU- 23 | 4.47 | 0 | Hydrophobic |
| C33 | CD1 | LEU- 23 | 3.91 | 0 | Hydrophobic |
| O18 | OD1 | ASP- 25 | 2.58 | 158.4 | H-Bond (Ligand Donor) |
| O18 | OD2 | ASP- 25 | 2.88 | 124.61 | H-Bond (Ligand Donor) |
| O18 | OD1 | ASP- 25 | 2.59 | 165.48 | H-Bond (Protein Donor) |
| N20 | O | GLY- 27 | 3.24 | 159.63 | H-Bond (Ligand Donor) |
| C16 | CB | ALA- 28 | 4.3 | 0 | Hydrophobic |
| C7 | CB | ALA- 28 | 3.34 | 0 | Hydrophobic |
| C25 | CB | ALA- 28 | 3.73 | 0 | Hydrophobic |
| C1 | CB | ASP- 29 | 4.2 | 0 | Hydrophobic |
| C27 | CB | ASP- 29 | 3.93 | 0 | Hydrophobic |
| C29 | CB | ASP- 29 | 4.41 | 0 | Hydrophobic |
| O28 | N | ASP- 29 | 2.96 | 159.09 | H-Bond (Protein Donor) |
| C1 | CB | ASP- 30 | 4.17 | 0 | Hydrophobic |
| C2 | CB | ASP- 30 | 4.26 | 0 | Hydrophobic |
| C25 | CB | ASP- 30 | 4.42 | 0 | Hydrophobic |
| O1 | N | ASP- 30 | 3.28 | 137.4 | H-Bond (Protein Donor) |
| O26 | N | ASP- 30 | 3.13 | 164.06 | H-Bond (Protein Donor) |
| C25 | CG2 | VAL- 32 | 4.07 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 32 | 3.69 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 47 | 3.93 | 0 | Hydrophobic |
| C25 | CD1 | ILE- 47 | 4.42 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 47 | 4.21 | 0 | Hydrophobic |
| C20 | CD1 | ILE- 50 | 4.01 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 50 | 4.22 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 50 | 3.87 | 0 | Hydrophobic |
| C37 | CB | ILE- 50 | 4.19 | 0 | Hydrophobic |
| C14 | CG | PRO- 81 | 4.43 | 0 | Hydrophobic |
| C18 | CG | PRO- 81 | 4.23 | 0 | Hydrophobic |
| C36 | CG | PRO- 81 | 3.67 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 82 | 3.85 | 0 | Hydrophobic |
| C34 | CG2 | VAL- 82 | 4.12 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 84 | 4.26 | 0 | Hydrophobic |
| C20 | CD1 | ILE- 84 | 3.63 | 0 | Hydrophobic |
| C25 | CD1 | ILE- 84 | 4.01 | 0 | Hydrophobic |
| C37 | CD1 | ILE- 84 | 3.92 | 0 | Hydrophobic |
| O2 | O | HOH- 103 | 3.44 | 121.93 | H-Bond (Protein Donor) |
