sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.670 Å
X-ray
2011-05-26
| 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: | 11.356 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.456 | 708.750 |
| % Hydrophobic | % Polar |
|---|---|
| 59.05 | 40.95 |
| According to VolSite | |
| HET Code: | YKC |
|---|---|
| Formula: | C25H17N5O |
| Molecular weight: | 403.435 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.22 % |
| Polar Surface area: | 83.56 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 5.886 | 12.7548 | 25.2583 |
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 | CG2 | ILE- 26 | 4.36 | 0 | Hydrophobic |
| C27 | CB | ASN- 51 | 4.06 | 0 | Hydrophobic |
| C40 | SD | MET- 98 | 3.43 | 0 | Hydrophobic |
| C10 | SD | MET- 98 | 3.66 | 0 | Hydrophobic |
| C25 | CE | MET- 98 | 3.88 | 0 | Hydrophobic |
| N16 | O | LEU- 103 | 2.69 | 137.75 | H-Bond (Ligand Donor) |
| C11 | CD2 | LEU- 103 | 3.56 | 0 | Hydrophobic |
| C13 | CB | LEU- 107 | 4.09 | 0 | Hydrophobic |
| C17 | CB | LEU- 107 | 4.4 | 0 | Hydrophobic |
| C4 | CB | LEU- 107 | 3.55 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 107 | 3.79 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 107 | 4.1 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 110 | 4.24 | 0 | Hydrophobic |
| C19 | CB | ALA- 111 | 3.75 | 0 | Hydrophobic |
| C1 | CB | ALA- 111 | 4.15 | 0 | Hydrophobic |
| C3 | CB | PHE- 138 | 3.75 | 0 | Hydrophobic |
| N15 | OH | TYR- 139 | 2.67 | 155.55 | H-Bond (Protein Donor) |
| C10 | CG1 | VAL- 150 | 4.1 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 150 | 4.09 | 0 | Hydrophobic |
| C11 | CB | TRP- 162 | 4.34 | 0 | Hydrophobic |
| C12 | CE2 | TRP- 162 | 3.39 | 0 | Hydrophobic |
| C27 | CG2 | THR- 184 | 4.09 | 0 | Hydrophobic |
