sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2011-05-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.380 | 7.380 | 7.380 | 0.000 | 7.380 | 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: | 12.229 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.088 | 475.875 |
| % Hydrophobic | % Polar |
|---|---|
| 39.72 | 60.28 |
| According to VolSite | |
| HET Code: | 6QM |
|---|---|
| Formula: | C18H18N2O3S |
| Molecular weight: | 342.412 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.65 % |
| Polar Surface area: | 103.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 31.9877 | 9.14563 | 24.203 |
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 |
| CAL | CB | ASN- 51 | 4.29 | 0 | Hydrophobic |
| C13 | CB | ASN- 51 | 3.91 | 0 | Hydrophobic |
| C23 | CB | ASN- 51 | 3.59 | 0 | Hydrophobic |
| C13 | CB | ASP- 54 | 4.19 | 0 | Hydrophobic |
| C12 | CB | ALA- 55 | 4.37 | 0 | Hydrophobic |
| C21 | CB | ALA- 55 | 4.1 | 0 | Hydrophobic |
| DuAr | NZ | LYS- 58 | 3.87 | 163.37 | Pi/Cation |
| O30 | OD2 | ASP- 93 | 2.53 | 156.86 | H-Bond (Ligand Donor) |
| CAB | CE | MET- 98 | 4.34 | 0 | Hydrophobic |
| C25 | CE | MET- 98 | 3.97 | 0 | Hydrophobic |
| CAB | CD2 | LEU- 107 | 3.99 | 0 | Hydrophobic |
| C15 | CG2 | THR- 109 | 4.46 | 0 | Hydrophobic |
| CAL | CD1 | PHE- 138 | 3.49 | 0 | Hydrophobic |
| CAB | CE1 | PHE- 138 | 3.41 | 0 | Hydrophobic |
| CAB | CG2 | VAL- 150 | 4.49 | 0 | Hydrophobic |
| N2 | OG1 | THR- 184 | 2.89 | 144.26 | H-Bond (Protein Donor) |
| C6 | CG2 | THR- 184 | 4.18 | 0 | Hydrophobic |
| C21 | CB | THR- 184 | 3.9 | 0 | Hydrophobic |
| C22 | CG2 | THR- 184 | 4.09 | 0 | Hydrophobic |
| C23 | CG2 | VAL- 186 | 4.11 | 0 | Hydrophobic |
| CAB | CG2 | VAL- 186 | 4.41 | 0 | Hydrophobic |
