sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2004-03-02
| 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: | 21.293 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.073 | 708.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.05 | 50.95 |
| According to VolSite | |
| HET Code: | PU6 |
|---|---|
| Formula: | C17H19N5O2 |
| Molecular weight: | 325.365 g/mol |
| DrugBank ID: | DB08436 |
| Buried Surface Area: | 57.96 % |
| Polar Surface area: | 88.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 2.63646 | 11.3413 | 24.8561 |
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 |
| N5 | OD2 | ASP- 93 | 2.92 | 157.55 | H-Bond (Ligand Donor) |
| C15 | SD | MET- 98 | 3.84 | 0 | Hydrophobic |
| C6 | SD | MET- 98 | 3.88 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 103 | 3.88 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 107 | 4.41 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 107 | 3.85 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 107 | 3.55 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 107 | 3.91 | 0 | Hydrophobic |
| C7 | CZ | PHE- 138 | 3.99 | 0 | Hydrophobic |
| C2 | CB | PHE- 138 | 3.53 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 138 | 3.79 | 0 | Aromatic Face/Face |
| C7 | CG2 | VAL- 150 | 4.24 | 0 | Hydrophobic |
| C7 | CE2 | TRP- 162 | 3.34 | 0 | Hydrophobic |
| N3 | O | HOH- 2135 | 2.75 | 167.2 | H-Bond (Protein Donor) |
