sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.220 Å
X-ray
2011-12-14
| Name: | Nuclear receptor subfamily 4 group A member 1 |
|---|---|
| ID: | NR4A1_HUMAN |
| AC: | P22736 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 30.854 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.567 | 280.125 |
| % Hydrophobic | % Polar |
|---|---|
| 54.22 | 45.78 |
| According to VolSite | |
| HET Code: | TMY |
|---|---|
| Formula: | C21H32O6 |
| Molecular weight: | 380.475 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.12 % |
| Polar Surface area: | 71.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 14 |
| X | Y | Z |
|---|---|---|
| 3.49311 | 21.6059 | -11.3095 |
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 |
| O28 | NE2 | HIS- 41 | 3.3 | 145.56 | H-Bond (Protein Donor) |
| C31 | CD2 | LEU- 42 | 3.41 | 0 | Hydrophobic |
| C32 | CD2 | LEU- 42 | 3.73 | 0 | Hydrophobic |
| C18 | CG | PRO- 46 | 3.66 | 0 | Hydrophobic |
| C20 | CZ | TYR- 122 | 3.74 | 0 | Hydrophobic |
| C22 | CE1 | TYR- 122 | 3.81 | 0 | Hydrophobic |
| C25 | CE1 | TYR- 122 | 3.32 | 0 | Hydrophobic |
| C17 | CB | ARG- 123 | 3.92 | 0 | Hydrophobic |
| C18 | CD | ARG- 123 | 3.77 | 0 | Hydrophobic |
| O27 | NZ | LYS- 125 | 2.81 | 149.94 | H-Bond (Protein Donor) |
| C26 | CD2 | LEU- 162 | 3.63 | 0 | Hydrophobic |
| C25 | CB | HIS- 163 | 4.05 | 0 | Hydrophobic |
| C26 | CB | VAL- 167 | 3.27 | 0 | Hydrophobic |
| C33 | CG2 | VAL- 169 | 4.4 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 169 | 3.41 | 0 | Hydrophobic |
