sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.890 Å
X-ray
2005-08-12
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.710 | 9.100 | 9.170 | 0.200 | 9.400 | 11 |
| 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: | 23.301 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.714 | 273.375 |
| % Hydrophobic | % Polar |
|---|---|
| 75.31 | 24.69 |
| According to VolSite | |
| HET Code: | R18 |
|---|---|
| Formula: | C19H24O2 |
| Molecular weight: | 284.393 g/mol |
| DrugBank ID: | DB02998 |
| Buried Surface Area: | 80.29 % |
| 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 |
|---|---|---|
| 27.1872 | 2.45095 | 3.90652 |
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 |
| C27 | CD2 | LEU- 701 | 3.71 | 0 | Hydrophobic |
| C27 | CB | LEU- 704 | 3.7 | 0 | Hydrophobic |
| O97 | OD1 | ASN- 705 | 2.74 | 167.45 | H-Bond (Ligand Donor) |
| C1 | CD2 | LEU- 707 | 4.1 | 0 | Hydrophobic |
| C2 | CG | GLN- 711 | 4.22 | 0 | Hydrophobic |
| O83 | NE2 | GLN- 711 | 3.34 | 136.51 | H-Bond (Protein Donor) |
| C6 | SD | MET- 742 | 4.48 | 0 | Hydrophobic |
| C8 | SD | MET- 742 | 4.2 | 0 | Hydrophobic |
| C18 | CE | MET- 742 | 3.67 | 0 | Hydrophobic |
| C8 | CE | MET- 745 | 4.42 | 0 | Hydrophobic |
| C2 | SD | MET- 745 | 3.62 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 746 | 4.3 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 764 | 4.03 | 0 | Hydrophobic |
| C27 | SD | MET- 780 | 4.49 | 0 | Hydrophobic |
| C15 | SD | MET- 780 | 3.88 | 0 | Hydrophobic |
| C6 | SD | MET- 787 | 4.42 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 873 | 3.92 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 873 | 4.25 | 0 | Hydrophobic |
| C16 | CD1 | PHE- 876 | 3.66 | 0 | Hydrophobic |
| C18 | CB | THR- 877 | 3.84 | 0 | Hydrophobic |
| C16 | CB | THR- 877 | 3.82 | 0 | Hydrophobic |
| O97 | OG1 | THR- 877 | 2.94 | 168.01 | H-Bond (Protein Donor) |
| C27 | CD2 | LEU- 880 | 4.47 | 0 | Hydrophobic |
| C18 | CE | MET- 895 | 4.16 | 0 | Hydrophobic |
