sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2011-05-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.470 | 7.470 | 7.470 | 0.000 | 7.470 | 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: | 35.851 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.868 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 47.50 | 52.50 |
| According to VolSite | |
| HET Code: | YI5 |
|---|---|
| Formula: | C16H13ClN2O4S |
| Molecular weight: | 364.803 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.65 % |
| Polar Surface area: | 112.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 0.611833 | 35.0018 | 3.82958 |
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 |
| C15 | CB | ASN- 51 | 3.9 | 0 | Hydrophobic |
| C24 | CB | ASN- 51 | 3.68 | 0 | Hydrophobic |
| C23 | CB | ASN- 51 | 3.48 | 0 | Hydrophobic |
| C22 | CB | SER- 52 | 4.35 | 0 | Hydrophobic |
| C15 | CB | ASP- 54 | 4.08 | 0 | Hydrophobic |
| C16 | CB | ALA- 55 | 4.41 | 0 | Hydrophobic |
| C21 | CB | ALA- 55 | 4.13 | 0 | Hydrophobic |
| O30 | OD2 | ASP- 93 | 2.55 | 160.01 | H-Bond (Ligand Donor) |
| O30 | OD1 | ASP- 93 | 3.47 | 122.57 | H-Bond (Ligand Donor) |
| C25 | CE | MET- 98 | 4.17 | 0 | Hydrophobic |
| CL | CD2 | LEU- 107 | 4.27 | 0 | Hydrophobic |
| CL | CD1 | PHE- 138 | 3.4 | 0 | Hydrophobic |
| N2 | OG1 | THR- 184 | 3.12 | 174.77 | H-Bond (Protein Donor) |
| C6 | CG2 | THR- 184 | 4.34 | 0 | Hydrophobic |
| C21 | CB | THR- 184 | 3.8 | 0 | Hydrophobic |
| C22 | CG2 | THR- 184 | 3.97 | 0 | Hydrophobic |
| C23 | CG2 | VAL- 186 | 3.94 | 0 | Hydrophobic |
