sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2010-11-08
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 25.297 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.666 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 41.72 | 58.28 |
| According to VolSite | |
| HET Code: | 13C |
|---|---|
| Formula: | C17H19ClNO4 |
| Molecular weight: | 336.790 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.5 % |
| Polar Surface area: | 89.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 38.079 | 41.7743 | -5.30613 |
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 |
| C5 | CB | ASN- 37 | 3.52 | 0 | Hydrophobic |
| C3 | CB | ALA- 41 | 4.19 | 0 | Hydrophobic |
| C16 | CB | ALA- 41 | 4.36 | 0 | Hydrophobic |
| C16 | CD | LYS- 44 | 3.87 | 0 | Hydrophobic |
| O3 | OD1 | ASP- 79 | 3.16 | 128.94 | H-Bond (Ligand Donor) |
| O3 | OD2 | ASP- 79 | 2.58 | 162.45 | H-Bond (Ligand Donor) |
| C16 | CG2 | ILE- 82 | 3.51 | 0 | Hydrophobic |
| C8 | CE | MET- 84 | 3.51 | 0 | Hydrophobic |
| C10 | SD | MET- 84 | 4.36 | 0 | Hydrophobic |
| C11 | CB | ASN- 92 | 3.62 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 93 | 3.95 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 93 | 4.48 | 0 | Hydrophobic |
| CL1 | CE1 | PHE- 124 | 3.8 | 0 | Hydrophobic |
| C2 | CG2 | THR- 171 | 4.13 | 0 | Hydrophobic |
| C3 | CB | THR- 171 | 3.71 | 0 | Hydrophobic |
| C4 | CG2 | THR- 171 | 3.99 | 0 | Hydrophobic |
| O2 | OG1 | THR- 171 | 2.7 | 140.83 | H-Bond (Protein Donor) |
| C5 | CD1 | LEU- 173 | 3.7 | 0 | Hydrophobic |
