sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2006-01-18
| 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: | 48.728 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.718 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 42.21 | 57.79 |
| According to VolSite | |
| HET Code: | 2D9 |
|---|---|
| Formula: | C21H24ClN4O4S |
| Molecular weight: | 463.958 g/mol |
| DrugBank ID: | DB06957 |
| Buried Surface Area: | 54.08 % |
| Polar Surface area: | 119.34 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 32.1957 | 7.43297 | 23.3277 |
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 |
| C31 | CB | SER- 50 | 4.15 | 0 | Hydrophobic |
| C9 | CB | ASN- 51 | 3.63 | 0 | Hydrophobic |
| C31 | CB | ASP- 54 | 3.73 | 0 | Hydrophobic |
| C17 | CB | ASP- 54 | 4.16 | 0 | Hydrophobic |
| C24 | CB | ASP- 54 | 3.45 | 0 | Hydrophobic |
| N15 | OD2 | ASP- 54 | 3.79 | 0 | Ionic (Ligand Cationic) |
| C17 | CB | ALA- 55 | 4.37 | 0 | Hydrophobic |
| C11 | CB | ALA- 55 | 3.98 | 0 | Hydrophobic |
| O22 | OD2 | ASP- 93 | 2.82 | 158.01 | H-Bond (Ligand Donor) |
| C7 | CE | MET- 98 | 3.74 | 0 | Hydrophobic |
| CL20 | CD2 | LEU- 107 | 3.78 | 0 | Hydrophobic |
| CL20 | CD1 | PHE- 138 | 3.71 | 0 | Hydrophobic |
| N5 | OG1 | THR- 184 | 3.43 | 166.16 | H-Bond (Ligand Donor) |
| C6 | CG2 | THR- 184 | 4.32 | 0 | Hydrophobic |
| C11 | CB | THR- 184 | 3.83 | 0 | Hydrophobic |
| C10 | CG2 | THR- 184 | 4.01 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 186 | 4.29 | 0 | Hydrophobic |
| O21 | O | HOH- 2074 | 2.67 | 156.1 | H-Bond (Ligand Donor) |
