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
2008-09-19
| 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: | 11.658 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.512 | 540.000 |
| % Hydrophobic | % Polar |
|---|---|
| 41.25 | 58.75 |
| According to VolSite | |
| HET Code: | PY9 |
|---|---|
| Formula: | C18H19NO3 |
| Molecular weight: | 297.348 g/mol |
| DrugBank ID: | DB08442 |
| Buried Surface Area: | 65.13 % |
| 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: | 2 |
| X | Y | Z |
|---|---|---|
| 14.6602 | 38.3944 | 41.2447 |
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 |
| C18 | CB | ASN- 51 | 3.73 | 0 | Hydrophobic |
| C4 | CB | ASN- 51 | 3.54 | 0 | Hydrophobic |
| C18 | CB | ASP- 54 | 4.27 | 0 | Hydrophobic |
| C6 | CB | ALA- 55 | 4.15 | 0 | Hydrophobic |
| C9 | CB | ALA- 55 | 4.09 | 0 | Hydrophobic |
| C10 | CD | LYS- 58 | 3.86 | 0 | Hydrophobic |
| O1 | OD2 | ASP- 93 | 2.59 | 145.89 | H-Bond (Ligand Donor) |
| C10 | CG2 | ILE- 96 | 3.9 | 0 | Hydrophobic |
| C13 | SD | MET- 98 | 3.8 | 0 | Hydrophobic |
| C2 | CE | MET- 98 | 3.89 | 0 | Hydrophobic |
| C14 | CB | ASN- 106 | 3.74 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 107 | 4.49 | 0 | Hydrophobic |
| C6 | CB | THR- 184 | 3.69 | 0 | Hydrophobic |
| C1 | CG2 | THR- 184 | 3.93 | 0 | Hydrophobic |
| O3 | OG1 | THR- 184 | 2.54 | 140.83 | H-Bond (Protein Donor) |
| C4 | CG2 | VAL- 186 | 4.06 | 0 | Hydrophobic |
