sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.350 Å
X-ray
2011-07-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.470 | 8.470 | 8.470 | 0.000 | 8.470 | 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: | 10.503 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.853 | 465.750 |
| % Hydrophobic | % Polar |
|---|---|
| 44.20 | 55.80 |
| According to VolSite | |
| HET Code: | B2X |
|---|---|
| Formula: | C16H13ClN4OS |
| Molecular weight: | 344.819 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.08 % |
| Polar Surface area: | 99.22 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: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -27.1457 | 21.9397 | -20.4109 |
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 |
| S24 | CB | ALA- 55 | 3.78 | 0 | Hydrophobic |
| N19 | OD2 | ASP- 93 | 2.85 | 157.4 | H-Bond (Ligand Donor) |
| S24 | CG2 | ILE- 96 | 3.7 | 0 | Hydrophobic |
| C25 | CG | MET- 98 | 3.56 | 0 | Hydrophobic |
| CL13 | CE | MET- 98 | 3.75 | 0 | Hydrophobic |
| C9 | CB | ASN- 106 | 4.45 | 0 | Hydrophobic |
| C1 | CG | LEU- 107 | 4.1 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 107 | 3.34 | 0 | Hydrophobic |
| CL13 | CD1 | PHE- 138 | 3.8 | 0 | Hydrophobic |
| C11 | CB | PHE- 138 | 3.43 | 0 | Hydrophobic |
| C1 | CE2 | TYR- 139 | 3.75 | 0 | Hydrophobic |
| CL13 | CG1 | VAL- 150 | 4.03 | 0 | Hydrophobic |
| CL13 | CG2 | THR- 184 | 4.25 | 0 | Hydrophobic |
| CL13 | CG2 | VAL- 186 | 4.31 | 0 | Hydrophobic |
| N22 | O | HOH- 270 | 2.96 | 151.31 | H-Bond (Protein Donor) |
| O2 | O | HOH- 348 | 2.83 | 157.38 | H-Bond (Protein Donor) |
