sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2014-01-24
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.430 | 6.470 | 6.820 | 0.750 | 7.160 | 3 |
| Name: | Androgen receptor |
|---|---|
| ID: | ANDR_HUMAN |
| AC: | P10275 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 69.184 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 43 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.992 | 378.000 |
| % Hydrophobic | % Polar |
|---|---|
| 79.46 | 20.54 |
| According to VolSite | |
| HET Code: | 198 |
|---|---|
| Formula: | C18H14F4N2O4S |
| Molecular weight: | 430.373 g/mol |
| DrugBank ID: | DB02932 |
| Buried Surface Area: | 81.91 % |
| Polar Surface area: | 115.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -0.709069 | -2.63297 | 5.23666 |
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 |
| C12 | CD2 | LEU- 701 | 4.1 | 0 | Hydrophobic |
| N9 | O | LEU- 704 | 2.68 | 158.11 | H-Bond (Ligand Donor) |
| C12 | CB | LEU- 704 | 4.38 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 704 | 3.5 | 0 | Hydrophobic |
| C6 | CB | LEU- 707 | 4.1 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 707 | 3.46 | 0 | Hydrophobic |
| N8 | NE2 | GLN- 711 | 3.36 | 134.13 | H-Bond (Protein Donor) |
| C18 | CD2 | LEU- 741 | 3.55 | 0 | Hydrophobic |
| C13 | CE | MET- 742 | 4.23 | 0 | Hydrophobic |
| C2 | SD | MET- 742 | 4.33 | 0 | Hydrophobic |
| F7B | SD | MET- 742 | 4.07 | 0 | Hydrophobic |
| F18 | CB | MET- 742 | 4.13 | 0 | Hydrophobic |
| C16 | CE | MET- 742 | 3.38 | 0 | Hydrophobic |
| C16 | CE | MET- 745 | 4 | 0 | Hydrophobic |
| F7B | CB | MET- 745 | 3.32 | 0 | Hydrophobic |
| C4 | CE | MET- 745 | 3.53 | 0 | Hydrophobic |
| F7B | CG2 | VAL- 746 | 3.38 | 0 | Hydrophobic |
| F7C | CE | MET- 749 | 3.74 | 0 | Hydrophobic |
| F7C | CD2 | PHE- 764 | 3.53 | 0 | Hydrophobic |
| F7A | CE2 | PHE- 764 | 3.69 | 0 | Hydrophobic |
| F7A | SD | MET- 787 | 3.59 | 0 | Hydrophobic |
| F7A | CD1 | LEU- 873 | 4.38 | 0 | Hydrophobic |
| C13 | CG2 | THR- 877 | 3.39 | 0 | Hydrophobic |
| C12 | CG2 | THR- 877 | 4.44 | 0 | Hydrophobic |
| C20 | CG2 | THR- 877 | 4.27 | 0 | Hydrophobic |
| C20 | CE | MET- 895 | 3.29 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 898 | 3.97 | 0 | Hydrophobic |
| C20 | CG1 | ILE- 899 | 3.64 | 0 | Hydrophobic |
| F18 | CG2 | VAL- 903 | 3.75 | 0 | Hydrophobic |
