sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2007-03-20
| 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: | 21.218 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.677 | 492.750 |
| % Hydrophobic | % Polar |
|---|---|
| 41.78 | 58.22 |
| According to VolSite | |
| HET Code: | 2GG |
|---|---|
| Formula: | C19H17ClN2O5 |
| Molecular weight: | 388.802 g/mol |
| DrugBank ID: | DB06964 |
| Buried Surface Area: | 62.33 % |
| Polar Surface area: | 104.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 31.9411 | 8.76341 | 25.3487 |
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 | CB | ASN- 51 | 3.91 | 0 | Hydrophobic |
| C12 | CB | ASN- 51 | 3.76 | 0 | Hydrophobic |
| C13 | CB | ASN- 51 | 3.57 | 0 | Hydrophobic |
| C14 | CB | SER- 52 | 4.44 | 0 | Hydrophobic |
| C19 | CB | ASP- 54 | 4.33 | 0 | Hydrophobic |
| C15 | CB | ALA- 55 | 4.23 | 0 | Hydrophobic |
| O23 | OD2 | ASP- 93 | 2.55 | 152.53 | H-Bond (Ligand Donor) |
| N10 | O | GLY- 97 | 2.99 | 154.92 | H-Bond (Ligand Donor) |
| C16 | SD | MET- 98 | 4.25 | 0 | Hydrophobic |
| C11 | CE | MET- 98 | 3.67 | 0 | Hydrophobic |
| C17 | CG2 | THR- 109 | 4.2 | 0 | Hydrophobic |
| CL25 | CG | PHE- 138 | 3.64 | 0 | Hydrophobic |
| C14 | CG2 | THR- 184 | 3.95 | 0 | Hydrophobic |
| C15 | CG2 | THR- 184 | 3.84 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 186 | 3.9 | 0 | Hydrophobic |
