sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2011-12-14
| 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: | 14.598 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.726 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 75.00 | 25.00 |
| According to VolSite | |
| HET Code: | PK1 |
|---|---|
| Formula: | C17H14Cl2N2O2S |
| Molecular weight: | 381.276 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.47 % |
| Polar Surface area: | 75.87 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 27.7466 | 1.71988 | 4.94771 |
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 |
| C4 | CD1 | LEU- 701 | 3.98 | 0 | Hydrophobic |
| C31 | CB | LEU- 704 | 4.09 | 0 | Hydrophobic |
| C2A | CD2 | LEU- 704 | 4.39 | 0 | Hydrophobic |
| CL2 | CD2 | LEU- 707 | 4.17 | 0 | Hydrophobic |
| C3A | CD2 | LEU- 707 | 3.76 | 0 | Hydrophobic |
| C6A | SD | MET- 742 | 4.06 | 0 | Hydrophobic |
| C5B | CE | MET- 742 | 3.42 | 0 | Hydrophobic |
| CL2 | CB | MET- 745 | 4.03 | 0 | Hydrophobic |
| C3A | SD | MET- 745 | 3.76 | 0 | Hydrophobic |
| CL1 | CB | MET- 745 | 3.74 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 746 | 4.25 | 0 | Hydrophobic |
| CL1 | CB | MET- 749 | 3.83 | 0 | Hydrophobic |
| CL2 | CB | MET- 749 | 4.18 | 0 | Hydrophobic |
| CL1 | CE2 | PHE- 764 | 3.89 | 0 | Hydrophobic |
| CL2 | CD2 | PHE- 764 | 4.13 | 0 | Hydrophobic |
| C4 | CE | MET- 780 | 3.68 | 0 | Hydrophobic |
| C6B | CB | LEU- 873 | 4.27 | 0 | Hydrophobic |
| O4 | ND1 | HIS- 874 | 2.75 | 152.87 | H-Bond (Protein Donor) |
| C4 | CB | THR- 877 | 4.33 | 0 | Hydrophobic |
| C5B | CB | THR- 877 | 3.72 | 0 | Hydrophobic |
| C3B | CG2 | THR- 877 | 3.81 | 0 | Hydrophobic |
| C2B | SD | MET- 895 | 4.13 | 0 | Hydrophobic |
| C2B | CD1 | ILE- 899 | 4.48 | 0 | Hydrophobic |
| C3B | CG1 | ILE- 899 | 3.78 | 0 | Hydrophobic |
