sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2013-05-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.100 | 9.100 | 9.100 | 0.000 | 9.100 | 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: | 18.411 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.954 | 577.125 |
| % Hydrophobic | % Polar |
|---|---|
| 43.86 | 56.14 |
| According to VolSite | |
| HET Code: | XKL |
|---|---|
| Formula: | C18H15N3O7 |
| Molecular weight: | 385.328 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.44 % |
| Polar Surface area: | 150.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 4.22207 | 1.87325 | 10.3593 |
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 | 4.11 | 0 | Hydrophobic |
| C2 | CB | ASN- 51 | 3.39 | 0 | Hydrophobic |
| C4 | CB | ALA- 55 | 4.19 | 0 | Hydrophobic |
| O28 | NZ | LYS- 58 | 3.11 | 162.59 | H-Bond (Protein Donor) |
| O7 | OD2 | ASP- 93 | 2.75 | 173.64 | H-Bond (Ligand Donor) |
| O7 | OD1 | ASP- 93 | 3.44 | 131 | H-Bond (Ligand Donor) |
| N25 | O | GLY- 97 | 3.05 | 155.28 | H-Bond (Ligand Donor) |
| C11 | SD | MET- 98 | 4.4 | 0 | Hydrophobic |
| C6 | CE | MET- 98 | 3.89 | 0 | Hydrophobic |
| C27 | CB | ASP- 102 | 4.47 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 107 | 3.24 | 0 | Hydrophobic |
| C14 | CB | PHE- 138 | 4.02 | 0 | Hydrophobic |
| C12 | CB | PHE- 138 | 4 | 0 | Hydrophobic |
| O18 | N | PHE- 138 | 3.14 | 167.61 | H-Bond (Protein Donor) |
| O20 | OG1 | THR- 184 | 3.21 | 141.18 | H-Bond (Protein Donor) |
| C5 | CG2 | THR- 184 | 4.4 | 0 | Hydrophobic |
| C4 | CB | THR- 184 | 3.88 | 0 | Hydrophobic |
| C3 | CG2 | THR- 184 | 4.09 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 186 | 4.12 | 0 | Hydrophobic |
