sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.650 Å
X-ray
2011-03-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.160 | 8.160 | 8.160 | 0.000 | 8.160 | 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 |
|---|---|
| B | 100 % |
| B-Factor: | 13.126 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.641 | 529.875 |
| % Hydrophobic | % Polar |
|---|---|
| 43.95 | 56.05 |
| According to VolSite | |
| HET Code: | FU3 |
|---|---|
| Formula: | C21H22Cl2F3N5O2 |
| Molecular weight: | 504.333 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.41 % |
| Polar Surface area: | 93.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 6.86776 | -23.1901 | 12.0295 |
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 |
| C16 | CB | ASN- 51 | 4.33 | 0 | Hydrophobic |
| C21 | CB | ASP- 54 | 4.18 | 0 | Hydrophobic |
| F30 | CB | ALA- 55 | 4.16 | 0 | Hydrophobic |
| F31 | CB | ALA- 55 | 3.82 | 0 | Hydrophobic |
| C4 | CD | LYS- 58 | 4.16 | 0 | Hydrophobic |
| F30 | CD | LYS- 58 | 3.48 | 0 | Hydrophobic |
| N22 | OD2 | ASP- 93 | 2.91 | 150.17 | H-Bond (Ligand Donor) |
| C3 | CD1 | ILE- 96 | 4.24 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 96 | 4.41 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 96 | 4.02 | 0 | Hydrophobic |
| F30 | CG2 | ILE- 96 | 4.24 | 0 | Hydrophobic |
| C14 | CE | MET- 98 | 3.9 | 0 | Hydrophobic |
| CL33 | CE | MET- 98 | 4 | 0 | Hydrophobic |
| O27 | ND2 | ASN- 106 | 2.6 | 131.76 | H-Bond (Protein Donor) |
| CL33 | CD1 | LEU- 107 | 3.66 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 107 | 3.44 | 0 | Hydrophobic |
| CL32 | CB | PHE- 138 | 3.42 | 0 | Hydrophobic |
| CL33 | CE1 | PHE- 138 | 3.9 | 0 | Hydrophobic |
| C2 | CB | PHE- 138 | 3.43 | 0 | Hydrophobic |
| CL32 | CE2 | TYR- 139 | 3.9 | 0 | Hydrophobic |
| CL33 | CG1 | VAL- 150 | 4.05 | 0 | Hydrophobic |
| N23 | O | HOH- 240 | 2.99 | 179.96 | H-Bond (Protein Donor) |
