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
2012-10-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.540 | 7.540 | 7.540 | 0.000 | 7.540 | 1 |
| 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: | 31.535 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.404 | 293.625 |
| % Hydrophobic | % Polar |
|---|---|
| 70.11 | 29.89 |
| According to VolSite | |
| HET Code: | TES |
|---|---|
| Formula: | C19H28O2 |
| Molecular weight: | 288.424 g/mol |
| DrugBank ID: | DB00624 |
| Buried Surface Area: | 77.37 % |
| Polar Surface area: | 37.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 27.093 | 2.02538 | 5.03424 |
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 |
| C16 | CD1 | LEU- 701 | 3.8 | 0 | Hydrophobic |
| C9 | CB | LEU- 704 | 4.38 | 0 | Hydrophobic |
| C12 | CB | LEU- 704 | 3.78 | 0 | Hydrophobic |
| O17 | OD1 | ASN- 705 | 2.89 | 158.25 | H-Bond (Ligand Donor) |
| C2 | CD2 | LEU- 707 | 4.01 | 0 | Hydrophobic |
| O3 | NE2 | GLN- 711 | 3.29 | 140.23 | H-Bond (Protein Donor) |
| C19 | CZ3 | TRP- 741 | 3.99 | 0 | Hydrophobic |
| C6 | SD | MET- 742 | 4.15 | 0 | Hydrophobic |
| C8 | SD | MET- 742 | 4.44 | 0 | Hydrophobic |
| C18 | CE | MET- 742 | 3.82 | 0 | Hydrophobic |
| C19 | SD | MET- 742 | 4.29 | 0 | Hydrophobic |
| C2 | SD | MET- 745 | 4.07 | 0 | Hydrophobic |
| C19 | SD | MET- 745 | 3.7 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 746 | 3.91 | 0 | Hydrophobic |
| O3 | NH2 | ARG- 752 | 3.07 | 136.81 | H-Bond (Protein Donor) |
| C6 | CE1 | PHE- 764 | 4.33 | 0 | Hydrophobic |
| C15 | SD | MET- 780 | 4 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 873 | 4.21 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 873 | 4.32 | 0 | Hydrophobic |
| C16 | CD2 | PHE- 876 | 4.02 | 0 | Hydrophobic |
| O17 | OG1 | THR- 877 | 3.01 | 174.78 | H-Bond (Protein Donor) |
| C18 | CB | THR- 877 | 3.69 | 0 | Hydrophobic |
| C16 | CB | THR- 877 | 4.12 | 0 | Hydrophobic |
| C18 | CE | MET- 895 | 4.1 | 0 | Hydrophobic |
| C11 | CE | MET- 895 | 3.8 | 0 | Hydrophobic |
