sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2009-05-08
| 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: | 45.240 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.513 | 698.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.56 | 44.44 |
| According to VolSite | |
| HET Code: | 2KL |
|---|---|
| Formula: | C21H24Cl2N5O2S |
| Molecular weight: | 481.419 g/mol |
| DrugBank ID: | DB06969 |
| Buried Surface Area: | 45.58 % |
| Polar Surface area: | 122.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 2.17177 | 8.67181 | 25.7309 |
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 |
| C10 | CB | ASN- 51 | 4.41 | 0 | Hydrophobic |
| S7 | CB | ALA- 55 | 3.5 | 0 | Hydrophobic |
| C16 | CD | LYS- 58 | 4.37 | 0 | Hydrophobic |
| N11 | OD2 | ASP- 93 | 3.02 | 157.71 | H-Bond (Ligand Donor) |
| C16 | CG2 | ILE- 96 | 4.32 | 0 | Hydrophobic |
| S7 | CG2 | ILE- 96 | 3.65 | 0 | Hydrophobic |
| N14 | O | GLY- 97 | 2.83 | 141.97 | H-Bond (Ligand Donor) |
| S7 | CG | MET- 98 | 3.82 | 0 | Hydrophobic |
| C5 | SD | MET- 98 | 3.85 | 0 | Hydrophobic |
| C21 | SD | MET- 98 | 4.49 | 0 | Hydrophobic |
| CL1 | CE | MET- 98 | 3.96 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 107 | 4.49 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 107 | 4.38 | 0 | Hydrophobic |
| CL1 | CD1 | PHE- 138 | 3.71 | 0 | Hydrophobic |
| C20 | CB | PHE- 138 | 3.56 | 0 | Hydrophobic |
| CL2 | CE2 | TYR- 139 | 4.13 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 150 | 4.36 | 0 | Hydrophobic |
| O24 | O | HOH- 2043 | 3.18 | 179.96 | H-Bond (Protein Donor) |
| N3 | O | HOH- 2060 | 2.74 | 137.01 | H-Bond (Ligand Donor) |
