sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 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: | 41.493 |
|---|---|
| Number of residues: | 18 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.272 | 823.500 |
| % Hydrophobic | % Polar |
|---|---|
| 53.69 | 46.31 |
| According to VolSite | |
| HET Code: | 2EC |
|---|---|
| Formula: | C7H9N5 |
| Molecular weight: | 163.180 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 46.32 % |
| Polar Surface area: | 69.62 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: | 1 |
| X | Y | Z |
|---|---|---|
| 1.00542 | 10.1568 | 25.0769 |
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 |
| N6 | OD2 | ASP- 93 | 2.93 | 146.18 | H-Bond (Ligand Donor) |
| C9M | SD | MET- 98 | 4.06 | 0 | Hydrophobic |
| C9M | CD1 | LEU- 107 | 3.49 | 0 | Hydrophobic |
| C50 | CD2 | LEU- 107 | 4.5 | 0 | Hydrophobic |
| N1 | O | HOH- 2098 | 2.53 | 153.78 | H-Bond (Protein Donor) |
