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
2011-03-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.890 | 6.890 | 6.890 | 0.000 | 6.890 | 1 |
| 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: | 15.233 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.062 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.35 | 50.65 |
| According to VolSite | |
| HET Code: | FU5 |
|---|---|
| Formula: | C15H15ClF3N3O |
| Molecular weight: | 345.747 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.55 % |
| Polar Surface area: | 61.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 15.5587 | -2.16604 | 52.1436 |
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 |
| N15 | O | HOH- 5 | 2.93 | 179.98 | H-Bond (Protein Donor) |
| F23 | CB | ASP- 54 | 3.33 | 0 | Hydrophobic |
| C16 | CB | ALA- 55 | 3.91 | 0 | Hydrophobic |
| F23 | CB | ALA- 55 | 3.69 | 0 | Hydrophobic |
| F22 | CD | LYS- 58 | 3.69 | 0 | Hydrophobic |
| N17 | OD2 | ASP- 93 | 2.63 | 147.01 | H-Bond (Ligand Donor) |
| C16 | CG2 | ILE- 96 | 3.86 | 0 | Hydrophobic |
| F22 | CG2 | ILE- 96 | 3.93 | 0 | Hydrophobic |
| C5 | CE | MET- 98 | 3.72 | 0 | Hydrophobic |
| C16 | CG | MET- 98 | 3.68 | 0 | Hydrophobic |
| CL10 | CE | MET- 98 | 3.7 | 0 | Hydrophobic |
| CL10 | CD2 | LEU- 107 | 4.11 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 107 | 3.61 | 0 | Hydrophobic |
| CL10 | CE1 | PHE- 138 | 3.96 | 0 | Hydrophobic |
| C9 | CB | PHE- 138 | 3.35 | 0 | Hydrophobic |
| CL10 | CG1 | VAL- 150 | 3.85 | 0 | Hydrophobic |
| CL10 | CG2 | THR- 184 | 4.39 | 0 | Hydrophobic |
| CL10 | CG2 | VAL- 186 | 4.17 | 0 | Hydrophobic |
