sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.010 Å
X-ray
2013-11-08
| Name: | ATP-dependent molecular chaperone HSP82 |
|---|---|
| ID: | HSP82_YEAST |
| AC: | P02829 |
| Organism: | Saccharomyces cerevisiae |
| Reign: | Eukaryota |
| TaxID: | 559292 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 29.424 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.043 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.97 | 49.03 |
| According to VolSite | |
| HET Code: | 7FK |
|---|---|
| Formula: | C20H25ClNO4 |
| Molecular weight: | 378.870 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.46 % |
| Polar Surface area: | 80.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 16.8006 | -2.81338 | -4.87762 |
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 |
| C14 | CB | ASN- 37 | 3.54 | 0 | Hydrophobic |
| C17 | CB | ALA- 41 | 4.08 | 0 | Hydrophobic |
| O2 | OD1 | ASP- 79 | 3.08 | 120.55 | H-Bond (Ligand Donor) |
| C2 | CG2 | ILE- 82 | 4.2 | 0 | Hydrophobic |
| C2 | CG | MET- 84 | 3.7 | 0 | Hydrophobic |
| C12 | CE | MET- 84 | 3.48 | 0 | Hydrophobic |
| C8 | CB | ASN- 92 | 4.25 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 93 | 3.6 | 0 | Hydrophobic |
| CL | CG | PHE- 124 | 3.78 | 0 | Hydrophobic |
| O3 | OG1 | THR- 171 | 3.02 | 150.84 | H-Bond (Protein Donor) |
| C18 | CG2 | THR- 171 | 4.25 | 0 | Hydrophobic |
| C17 | CB | THR- 171 | 3.83 | 0 | Hydrophobic |
| C16 | CG2 | THR- 171 | 4.01 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 173 | 3.74 | 0 | Hydrophobic |
