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
2009-01-12
| 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: | 36.614 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.992 | 759.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.78 | 54.22 |
| According to VolSite | |
| HET Code: | MOJ |
|---|---|
| Formula: | C20H18FN5O |
| Molecular weight: | 363.388 g/mol |
| DrugBank ID: | DB08197 |
| Buried Surface Area: | 64.08 % |
| Polar Surface area: | 97.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 3.16496 | 11.2216 | 25.1839 |
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 |
| C10 | CB | ASN- 51 | 4.4 | 0 | Hydrophobic |
| C26 | CB | ALA- 55 | 3.72 | 0 | Hydrophobic |
| N27 | OD2 | ASP- 93 | 2.79 | 144.32 | H-Bond (Ligand Donor) |
| C26 | CG2 | ILE- 96 | 3.55 | 0 | Hydrophobic |
| C2 | SD | MET- 98 | 3.81 | 0 | Hydrophobic |
| C26 | CG | MET- 98 | 3.75 | 0 | Hydrophobic |
| C18 | SD | MET- 98 | 3.97 | 0 | Hydrophobic |
| C9 | SD | MET- 98 | 3.8 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 103 | 4.48 | 0 | Hydrophobic |
| C13 | CB | LEU- 107 | 4.45 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 107 | 3.62 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 107 | 3.94 | 0 | Hydrophobic |
| F23 | CB | ALA- 111 | 3.36 | 0 | Hydrophobic |
| F23 | CG1 | VAL- 136 | 3.91 | 0 | Hydrophobic |
| C18 | CB | PHE- 138 | 4.47 | 0 | Hydrophobic |
| C19 | CZ | PHE- 138 | 3.46 | 0 | Hydrophobic |
| C12 | CB | PHE- 138 | 4.07 | 0 | Hydrophobic |
| F23 | CE2 | TYR- 139 | 3.27 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 150 | 4.3 | 0 | Hydrophobic |
| N6 | O | HOH- 269 | 2.88 | 171.1 | H-Bond (Protein Donor) |
