sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2011-03-25
| Name: | Heat shock protein HSP 90-alpha |
|---|---|
| ID: | HS90A_HUMAN |
| AC: | P07900 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 47.041 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.032 | 570.375 |
| % Hydrophobic | % Polar |
|---|---|
| 53.85 | 46.15 |
| According to VolSite | |
| HET Code: | XQK |
|---|---|
| Formula: | C9H9N3O3 |
| Molecular weight: | 207.186 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.56 % |
| Polar Surface area: | 81.01 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 5.905 | 12.5884 | 24.1424 |
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 |
| C13 | CE | MET- 98 | 3.48 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 103 | 3.82 | 0 | Hydrophobic |
| C13 | CE1 | PHE- 138 | 3.73 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 150 | 3.85 | 0 | Hydrophobic |
| C15 | CE2 | TRP- 162 | 3.55 | 0 | Hydrophobic |
| N8 | O | HOH- 2080 | 2.98 | 157.08 | H-Bond (Protein Donor) |
