sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2012-05-25
| 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: | 38.373 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.494 | 479.250 |
| % Hydrophobic | % Polar |
|---|---|
| 43.66 | 56.34 |
| According to VolSite | |
| HET Code: | 2N6 |
|---|---|
| Formula: | C16H14N4S |
| Molecular weight: | 294.374 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.42 % |
| Polar Surface area: | 90.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 31.9492 | 10.8461 | 24.3937 |
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 |
| C8 | CB | ASN- 51 | 3.93 | 0 | Hydrophobic |
| C13 | CB | ASN- 51 | 4.4 | 0 | Hydrophobic |
| N21 | ND2 | ASN- 51 | 3.1 | 159.96 | H-Bond (Protein Donor) |
| S6 | CB | ALA- 55 | 3.85 | 0 | Hydrophobic |
| S6 | CG2 | ILE- 96 | 3.9 | 0 | Hydrophobic |
| C19 | CE | MET- 98 | 3.78 | 0 | Hydrophobic |
| S6 | CG | MET- 98 | 3.61 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 107 | 3.7 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 107 | 3.66 | 0 | Hydrophobic |
| C17 | CB | LEU- 107 | 3.56 | 0 | Hydrophobic |
| C15 | CB | LEU- 107 | 3.42 | 0 | Hydrophobic |
| C14 | CB | LEU- 107 | 3.92 | 0 | Hydrophobic |
| C15 | CG2 | THR- 109 | 3.39 | 0 | Hydrophobic |
| C18 | CB | THR- 109 | 4.08 | 0 | Hydrophobic |
| C13 | CG2 | THR- 109 | 4.23 | 0 | Hydrophobic |
| C19 | CD1 | PHE- 138 | 3.81 | 0 | Hydrophobic |
| C18 | CG | PHE- 138 | 3.5 | 0 | Hydrophobic |
| C15 | CB | PHE- 138 | 3.39 | 0 | Hydrophobic |
| C16 | CG | PHE- 138 | 3.25 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 139 | 4.06 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 150 | 3.73 | 0 | Hydrophobic |
| C19 | CG2 | THR- 184 | 4.08 | 0 | Hydrophobic |
| C8 | CG2 | THR- 184 | 4.1 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 186 | 4.21 | 0 | Hydrophobic |
| N3 | O | HOH- 401 | 2.92 | 162.08 | H-Bond (Ligand Donor) |
