sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2013-05-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.220 | 6.220 | 6.220 | 0.000 | 6.220 | 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: | 27.965 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.068 | 769.500 |
| % Hydrophobic | % Polar |
|---|---|
| 49.56 | 50.44 |
| According to VolSite | |
| HET Code: | 50Q |
|---|---|
| Formula: | C12H8Cl2O3 |
| Molecular weight: | 271.096 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.07 % |
| Polar Surface area: | 49.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 2.07671 | 12.6221 | 24.2131 |
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 |
| C02 | CB | ASN- 51 | 3.47 | 0 | Hydrophobic |
| C04 | CB | ALA- 55 | 4.43 | 0 | Hydrophobic |
| O05 | OD2 | ASP- 93 | 2.65 | 161.37 | H-Bond (Ligand Donor) |
| C15 | SD | MET- 98 | 3.58 | 0 | Hydrophobic |
| C06 | CE | MET- 98 | 3.72 | 0 | Hydrophobic |
| CL5 | CD2 | LEU- 103 | 4.11 | 0 | Hydrophobic |
| C09 | CD2 | LEU- 107 | 3.99 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 107 | 3.89 | 0 | Hydrophobic |
| CL6 | CE2 | PHE- 138 | 3.4 | 0 | Hydrophobic |
| CL5 | CZ | PHE- 138 | 3.75 | 0 | Hydrophobic |
| C10 | CB | PHE- 138 | 3.8 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 138 | 3.99 | 0 | Aromatic Face/Face |
| CL6 | CZ | TYR- 139 | 4.1 | 0 | Hydrophobic |
| CL5 | CG2 | VAL- 150 | 3.8 | 0 | Hydrophobic |
| CL6 | CZ2 | TRP- 162 | 4.02 | 0 | Hydrophobic |
| CL5 | CD2 | TRP- 162 | 3.61 | 0 | Hydrophobic |
| C04 | CG2 | THR- 184 | 3.91 | 0 | Hydrophobic |
| C02 | CG2 | VAL- 186 | 3.95 | 0 | Hydrophobic |
