sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2006-07-04
| 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: | 21.627 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.212 | 583.875 |
| % Hydrophobic | % Polar |
|---|---|
| 53.76 | 46.24 |
| According to VolSite | |
| HET Code: | NP5 |
|---|---|
| Formula: | C16H16ClO5 |
| Molecular weight: | 323.748 g/mol |
| DrugBank ID: | DB08293 |
| Buried Surface Area: | 54.63 % |
| Polar Surface area: | 86.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| 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 |
|---|---|---|
| 19.9563 | -34.234 | -4.78886 |
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 |
| O4 | ND2 | ASN- 37 | 3.39 | 148.71 | H-Bond (Protein Donor) |
| C11 | CB | ASN- 37 | 3.85 | 0 | Hydrophobic |
| C5 | CB | ASN- 37 | 3.37 | 0 | Hydrophobic |
| C12 | CB | ASP- 40 | 4.36 | 0 | Hydrophobic |
| C16 | CB | ALA- 41 | 4.44 | 0 | Hydrophobic |
| C3 | CB | ALA- 41 | 4.02 | 0 | Hydrophobic |
| O3 | OD1 | ASP- 79 | 2.81 | 172.68 | H-Bond (Ligand Donor) |
| C16 | CG2 | ILE- 82 | 3.7 | 0 | Hydrophobic |
| C8 | SD | MET- 84 | 3.66 | 0 | Hydrophobic |
| C16 | CG | MET- 84 | 3.95 | 0 | Hydrophobic |
| C2 | CE | MET- 84 | 3.98 | 0 | Hydrophobic |
| CL1 | CD1 | PHE- 124 | 3.39 | 0 | Hydrophobic |
| C3 | CB | THR- 171 | 4.13 | 0 | Hydrophobic |
| C4 | CG2 | THR- 171 | 4.46 | 0 | Hydrophobic |
| O1 | OG1 | THR- 171 | 3.31 | 158.54 | H-Bond (Protein Donor) |
| C5 | CD1 | LEU- 173 | 4.31 | 0 | Hydrophobic |
