sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2009-10-15
| 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 |
|---|---|
| C | 100 % |
| B-Factor: | 21.618 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.346 | 563.625 |
| % Hydrophobic | % Polar |
|---|---|
| 52.10 | 47.90 |
| According to VolSite | |
| HET Code: | PFT |
|---|---|
| Formula: | C15H13NO3 |
| Molecular weight: | 255.269 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.95 % |
| Polar Surface area: | 60.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 14.1958 | 80.7252 | 96.0277 |
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 | CB | ASN- 51 | 3.89 | 0 | Hydrophobic |
| C18 | CB | ASN- 51 | 3.56 | 0 | Hydrophobic |
| C12 | CB | ASP- 54 | 3.81 | 0 | Hydrophobic |
| C9 | CB | ALA- 55 | 4.24 | 0 | Hydrophobic |
| C7 | CB | ALA- 55 | 3.8 | 0 | Hydrophobic |
| C16 | CG | LYS- 58 | 3.88 | 0 | Hydrophobic |
| O14 | OD2 | ASP- 93 | 2.63 | 157.52 | H-Bond (Ligand Donor) |
| C11 | CG2 | ILE- 96 | 3.62 | 0 | Hydrophobic |
| C10 | CE | MET- 98 | 3.76 | 0 | Hydrophobic |
| O6 | OG1 | THR- 184 | 2.64 | 140.88 | H-Bond (Protein Donor) |
| C9 | CG2 | THR- 184 | 3.61 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 186 | 4.04 | 0 | Hydrophobic |
