sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.420 Å
X-ray
2014-01-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.370 | 7.620 | 7.420 | 0.720 | 8.700 | 8 |
| 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: | 12.394 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.788 | 293.625 |
| % Hydrophobic | % Polar |
|---|---|
| 79.31 | 20.69 |
| According to VolSite | |
| HET Code: | HFT |
|---|---|
| Formula: | C11H11F3N2O4 |
| Molecular weight: | 292.211 g/mol |
| DrugBank ID: | DB00499 |
| Buried Surface Area: | 75.91 % |
| Polar Surface area: | 95.15 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -0.80335 | -3.48115 | 30.1944 |
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 |
| C13 | CD1 | LEU- 701 | 3.93 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 704 | 4.09 | 0 | Hydrophobic |
| C13 | CB | LEU- 704 | 4.44 | 0 | Hydrophobic |
| N9 | O | LEU- 704 | 3.38 | 157.79 | H-Bond (Ligand Donor) |
| O11 | OD1 | ASN- 705 | 2.65 | 171.9 | H-Bond (Ligand Donor) |
| C5 | CD2 | LEU- 707 | 3.8 | 0 | Hydrophobic |
| O2 | NE2 | GLN- 711 | 3.11 | 132.28 | H-Bond (Protein Donor) |
| F1 | SD | MET- 742 | 4.25 | 0 | Hydrophobic |
| F2 | SD | MET- 742 | 4.18 | 0 | Hydrophobic |
| C2 | SD | MET- 742 | 4.36 | 0 | Hydrophobic |
| C12 | CE | MET- 742 | 4.48 | 0 | Hydrophobic |
| C7 | CB | MET- 745 | 4.25 | 0 | Hydrophobic |
| F2 | CE | MET- 745 | 4.02 | 0 | Hydrophobic |
| C5 | SD | MET- 745 | 3.79 | 0 | Hydrophobic |
| C6 | CE | MET- 745 | 4 | 0 | Hydrophobic |
| C2 | CE | MET- 745 | 3.7 | 0 | Hydrophobic |
| F2 | CG2 | VAL- 746 | 3.47 | 0 | Hydrophobic |
| F3 | CE | MET- 749 | 3.46 | 0 | Hydrophobic |
| F3 | CE1 | PHE- 764 | 3.41 | 0 | Hydrophobic |
| F1 | SD | MET- 787 | 3.67 | 0 | Hydrophobic |
| F1 | CD1 | LEU- 873 | 3.39 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 876 | 4.3 | 0 | Hydrophobic |
| C12 | CB | ALA- 877 | 3.93 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 899 | 4.27 | 0 | Hydrophobic |
