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
2009-06-23
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 21.846 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.857 | 644.625 |
| % Hydrophobic | % Polar |
|---|---|
| 42.93 | 57.07 |
| According to VolSite | |
| HET Code: | 42C |
|---|---|
| Formula: | C7H9N5 |
| Molecular weight: | 163.180 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.59 % |
| Polar Surface area: | 57.7 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 |
|---|---|---|
| 29.1758 | 10.6163 | 50.0377 |
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 |
| C12 | CB | ASN- 51 | 4.37 | 0 | Hydrophobic |
| N9 | OD2 | ASP- 93 | 2.62 | 136.31 | H-Bond (Ligand Donor) |
| C11 | SD | MET- 98 | 3.78 | 0 | Hydrophobic |
| C11 | CB | ASN- 106 | 3.84 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 107 | 4.18 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 107 | 3.77 | 0 | Hydrophobic |
| C12 | CB | PHE- 138 | 4.27 | 0 | Hydrophobic |
| N4 | O | HOH- 255 | 2.75 | 156.32 | H-Bond (Ligand Donor) |
