sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.390 Å
X-ray
2011-08-24
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.400 | 7.400 | 7.400 | 0.000 | 7.400 | 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: | 14.540 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.532 | 553.500 |
| % Hydrophobic | % Polar |
|---|---|
| 39.02 | 60.98 |
| According to VolSite | |
| HET Code: | VHA |
|---|---|
| Formula: | C21H21N3O2S |
| Molecular weight: | 379.475 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.82 % |
| Polar Surface area: | 95.56 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 11.6239 | 2.11796 | 14.3899 |
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 |
| N22 | O | HOH- 3 | 2.99 | 155.93 | H-Bond (Protein Donor) |
| S20 | CB | ALA- 55 | 3.7 | 0 | Hydrophobic |
| N27 | OD2 | ASP- 93 | 2.86 | 147.7 | H-Bond (Ligand Donor) |
| S20 | CG2 | ILE- 96 | 3.76 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 96 | 3.95 | 0 | Hydrophobic |
| C4 | CE | MET- 98 | 4.01 | 0 | Hydrophobic |
| C23 | SD | MET- 98 | 3.77 | 0 | Hydrophobic |
| C2 | CE | MET- 98 | 4.35 | 0 | Hydrophobic |
| C18 | CG | MET- 98 | 3.58 | 0 | Hydrophobic |
| C17 | CB | ASP- 102 | 3.99 | 0 | Hydrophobic |
| C9 | CB | ASN- 106 | 4.37 | 0 | Hydrophobic |
| C7 | CB | ASN- 106 | 4.16 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 107 | 4.04 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 107 | 3.49 | 0 | Hydrophobic |
| C4 | CD1 | PHE- 138 | 3.75 | 0 | Hydrophobic |
| C5 | CB | PHE- 138 | 3.63 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 150 | 4.29 | 0 | Hydrophobic |
