sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.650 Å
X-ray
2012-11-13
| 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: | 20.627 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.138 | 742.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.45 | 49.55 |
| According to VolSite | |
| HET Code: | FJ1 |
|---|---|
| Formula: | C10H11F3N2O |
| Molecular weight: | 232.202 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.02 % |
| Polar Surface area: | 45.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -6.44769 | -12.1799 | -25.4862 |
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 |
| C03 | SD | MET- 98 | 4.24 | 0 | Hydrophobic |
| C11 | SD | MET- 98 | 3.94 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 103 | 4.06 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 103 | 4.02 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 107 | 3.62 | 0 | Hydrophobic |
| F15 | CB | LEU- 107 | 3.65 | 0 | Hydrophobic |
| F15 | CB | ALA- 111 | 3.38 | 0 | Hydrophobic |
| F14 | CG1 | VAL- 136 | 4 | 0 | Hydrophobic |
| C03 | CG | PHE- 138 | 3.87 | 0 | Hydrophobic |
| C10 | CZ | PHE- 138 | 4.15 | 0 | Hydrophobic |
| F14 | CB | PHE- 138 | 4.32 | 0 | Hydrophobic |
| C01 | CE2 | PHE- 138 | 3.86 | 0 | Hydrophobic |
| C01 | CZ | TYR- 139 | 4.12 | 0 | Hydrophobic |
| F14 | CE2 | TYR- 139 | 3.45 | 0 | Hydrophobic |
| O12 | OH | TYR- 139 | 2.83 | 129.05 | H-Bond (Protein Donor) |
| C10 | CG2 | VAL- 150 | 4.3 | 0 | Hydrophobic |
| C01 | CZ2 | TRP- 162 | 4.25 | 0 | Hydrophobic |
| C10 | CE2 | TRP- 162 | 3.45 | 0 | Hydrophobic |
| N08 | O | HOH- 624 | 3.36 | 135.54 | H-Bond (Protein Donor) |
