sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.790 Å
X-ray
2011-01-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.700 | 8.750 | 8.770 | 0.030 | 8.770 | 3 |
| 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: | 21.099 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.801 | 685.125 |
| % Hydrophobic | % Polar |
|---|---|
| 46.80 | 53.20 |
| According to VolSite | |
| HET Code: | 94M |
|---|---|
| Formula: | C14H15ClN6O |
| Molecular weight: | 318.761 g/mol |
| DrugBank ID: | DB12359 |
| Buried Surface Area: | 66.86 % |
| Polar Surface area: | 91.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -2.41327 | 33.3857 | 24.9468 |
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 |
| CL6 | CB | ALA- 55 | 3.6 | 0 | Hydrophobic |
| N2 | OD2 | ASP- 93 | 2.91 | 148.48 | H-Bond (Ligand Donor) |
| CL6 | CG2 | ILE- 96 | 3.48 | 0 | Hydrophobic |
| CL6 | CG | MET- 98 | 3.85 | 0 | Hydrophobic |
| CAA | SD | MET- 98 | 4.2 | 0 | Hydrophobic |
| CAC | CE | MET- 98 | 3.7 | 0 | Hydrophobic |
| CAP | SD | MET- 98 | 4 | 0 | Hydrophobic |
| CAA | CD2 | LEU- 103 | 3.42 | 0 | Hydrophobic |
| CAN | CD1 | LEU- 107 | 3.99 | 0 | Hydrophobic |
| CAB | CE2 | PHE- 138 | 3.64 | 0 | Hydrophobic |
| CAC | CE1 | PHE- 138 | 3.57 | 0 | Hydrophobic |
| CAH | CB | PHE- 138 | 3.86 | 0 | Hydrophobic |
| CAP | CB | PHE- 138 | 4.2 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 138 | 3.62 | 0 | Aromatic Face/Face |
| CAB | CZ | TYR- 139 | 4.23 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 150 | 4.08 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 150 | 4.22 | 0 | Hydrophobic |
| CAA | CD2 | TRP- 162 | 3.62 | 0 | Hydrophobic |
| CAB | CZ2 | TRP- 162 | 3.72 | 0 | Hydrophobic |
| N1 | O | HOH- 273 | 2.85 | 165.02 | H-Bond (Protein Donor) |
