sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2010-07-06
| 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: | 24.562 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.816 | 337.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.00 | 45.00 |
| According to VolSite | |
| HET Code: | XJG |
|---|---|
| Formula: | C19H21NO3 |
| Molecular weight: | 311.375 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.91 % |
| Polar Surface area: | 49.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 15.0494 | -5.11583 | 8.3327 |
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 |
| C19 | CD2 | LEU- 48 | 4.19 | 0 | Hydrophobic |
| C19 | CB | ASN- 51 | 4.43 | 0 | Hydrophobic |
| C4 | CB | ASN- 51 | 3.79 | 0 | Hydrophobic |
| C21 | CB | ASN- 51 | 3.58 | 0 | Hydrophobic |
| C20 | CB | SER- 52 | 4.37 | 0 | Hydrophobic |
| C15 | CB | ASP- 54 | 3.73 | 0 | Hydrophobic |
| C18 | CB | ALA- 55 | 4.08 | 0 | Hydrophobic |
| C11 | CB | ALA- 55 | 3.85 | 0 | Hydrophobic |
| C13 | CG | LYS- 58 | 3.76 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 91 | 3.49 | 0 | Hydrophobic |
| O19 | OD2 | ASP- 93 | 2.55 | 149.25 | H-Bond (Ligand Donor) |
| C12 | CG2 | ILE- 96 | 3.73 | 0 | Hydrophobic |
| C3 | CE | MET- 98 | 4.32 | 0 | Hydrophobic |
| C5 | CE | MET- 98 | 3.96 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 107 | 3.75 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 107 | 4 | 0 | Hydrophobic |
| C3 | CD1 | PHE- 138 | 3.7 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 150 | 3.91 | 0 | Hydrophobic |
| O8 | OG1 | THR- 184 | 2.64 | 137.03 | H-Bond (Protein Donor) |
| C18 | CB | THR- 184 | 3.72 | 0 | Hydrophobic |
| C5 | CG2 | THR- 184 | 4.1 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 186 | 4.04 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 186 | 4.03 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 186 | 3.61 | 0 | Hydrophobic |
