sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2004-12-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.170 | 6.170 | 6.170 | 0.000 | 6.170 | 1 |
| 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: | 16.491 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.425 | 587.250 |
| % Hydrophobic | % Polar |
|---|---|
| 41.38 | 58.62 |
| According to VolSite | |
| HET Code: | 4BC |
|---|---|
| Formula: | C19H15N2O6 |
| Molecular weight: | 367.332 g/mol |
| DrugBank ID: | DB02840 |
| Buried Surface Area: | 62.69 % |
| Polar Surface area: | 127.73 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 0.586111 | 34.3471 | -3.66056 |
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 |
| C22 | CB | ASN- 51 | 3.61 | 0 | Hydrophobic |
| C13 | CB | ASN- 51 | 3.54 | 0 | Hydrophobic |
| C9 | CB | ALA- 55 | 4.09 | 0 | Hydrophobic |
| O21 | NZ | LYS- 58 | 3.51 | 0 | Ionic (Protein Cationic) |
| O23 | NZ | LYS- 58 | 2.84 | 0 | Ionic (Protein Cationic) |
| O23 | NZ | LYS- 58 | 2.84 | 159.9 | H-Bond (Protein Donor) |
| O24 | OD1 | ASP- 93 | 3.38 | 127.43 | H-Bond (Ligand Donor) |
| O24 | OD2 | ASP- 93 | 2.7 | 158.8 | H-Bond (Ligand Donor) |
| N5 | O | GLY- 97 | 2.94 | 146.55 | H-Bond (Ligand Donor) |
| C27 | CE | MET- 98 | 4.43 | 0 | Hydrophobic |
| C10 | CE | MET- 98 | 3.72 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 107 | 3.64 | 0 | Hydrophobic |
| C27 | CD1 | PHE- 138 | 3.42 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 150 | 3.93 | 0 | Hydrophobic |
| C9 | CB | THR- 184 | 3.72 | 0 | Hydrophobic |
| C11 | CG2 | THR- 184 | 3.75 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 186 | 4.14 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 186 | 4.05 | 0 | Hydrophobic |
