sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2014-01-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.000 | 9.110 | 9.280 | 0.580 | 9.700 | 14 |
| 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: | 22.046 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.322 | 270.000 |
| % Hydrophobic | % Polar |
|---|---|
| 65.00 | 35.00 |
| According to VolSite | |
| HET Code: | DHT |
|---|---|
| Formula: | C19H30O2 |
| Molecular weight: | 290.440 g/mol |
| DrugBank ID: | DB02901 |
| Buried Surface Area: | 79.29 % |
| 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 |
|---|---|---|
| 27.251 | 2.25329 | 4.33443 |
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 |
| C17 | CD1 | LEU- 701 | 3.71 | 0 | Hydrophobic |
| C12 | CB | LEU- 704 | 3.96 | 0 | Hydrophobic |
| C14 | CB | LEU- 704 | 4.38 | 0 | Hydrophobic |
| C9 | CB | LEU- 704 | 4.3 | 0 | Hydrophobic |
| O17 | OD1 | ASN- 705 | 2.72 | 156.3 | H-Bond (Ligand Donor) |
| C2 | CD2 | LEU- 707 | 3.97 | 0 | Hydrophobic |
| C18 | CH2 | TRP- 741 | 4.32 | 0 | Hydrophobic |
| C19 | CZ3 | TRP- 741 | 4.11 | 0 | Hydrophobic |
| C8 | SD | MET- 742 | 4.23 | 0 | Hydrophobic |
| C18 | CE | MET- 742 | 3.77 | 0 | Hydrophobic |
| C19 | SD | MET- 742 | 4.17 | 0 | Hydrophobic |
| C4 | CB | MET- 745 | 4.22 | 0 | Hydrophobic |
| C19 | SD | MET- 745 | 3.58 | 0 | Hydrophobic |
| C2 | SD | MET- 745 | 3.99 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 746 | 4.06 | 0 | Hydrophobic |
| C4 | CB | MET- 749 | 4.23 | 0 | Hydrophobic |
| C4 | CD2 | PHE- 764 | 3.77 | 0 | Hydrophobic |
| C5 | CE2 | PHE- 764 | 3.73 | 0 | Hydrophobic |
| C15 | SD | MET- 780 | 3.79 | 0 | Hydrophobic |
| C6 | SD | MET- 787 | 4.41 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 873 | 3.92 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 873 | 4.21 | 0 | Hydrophobic |
| C16 | CD1 | PHE- 876 | 3.98 | 0 | Hydrophobic |
| O17 | OG1 | THR- 877 | 2.77 | 175.74 | H-Bond (Protein Donor) |
| C18 | CB | THR- 877 | 3.5 | 0 | Hydrophobic |
| C16 | CB | THR- 877 | 3.93 | 0 | Hydrophobic |
