sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2006-02-03
| 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: | 27.713 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.310 | 739.125 |
| % Hydrophobic | % Polar |
|---|---|
| 55.25 | 44.75 |
| According to VolSite | |
| HET Code: | H64 |
|---|---|
| Formula: | C18H22BrN6O2S |
| Molecular weight: | 466.375 g/mol |
| DrugBank ID: | DB07877 |
| Buried Surface Area: | 53.66 % |
| Polar Surface area: | 129.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 2.90668 | 10.4859 | 25.2723 |
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 |
| N6 | OD2 | ASP- 93 | 3.1 | 160.85 | H-Bond (Ligand Donor) |
| C91 | SD | MET- 98 | 3.74 | 0 | Hydrophobic |
| C6' | SD | MET- 98 | 3.86 | 0 | Hydrophobic |
| C'2 | CD2 | LEU- 103 | 4.33 | 0 | Hydrophobic |
| C97 | CD2 | LEU- 107 | 3.29 | 0 | Hydrophobic |
| C92 | CD2 | LEU- 107 | 3.55 | 0 | Hydrophobic |
| C91 | CD1 | LEU- 107 | 3.4 | 0 | Hydrophobic |
| C3' | CD1 | LEU- 107 | 3.85 | 0 | Hydrophobic |
| C97 | CD1 | ILE- 110 | 3.8 | 0 | Hydrophobic |
| C'2 | CZ | PHE- 138 | 3.43 | 0 | Hydrophobic |
| C2' | CB | PHE- 138 | 3.6 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 138 | 3.77 | 0 | Aromatic Face/Face |
| BR | CE2 | TYR- 139 | 4.39 | 0 | Hydrophobic |
| C'2 | CG2 | VAL- 150 | 4.12 | 0 | Hydrophobic |
| C'2 | CE2 | TRP- 162 | 3.41 | 0 | Hydrophobic |
| N1 | O | HOH- 1003 | 2.76 | 163.47 | H-Bond (Protein Donor) |
