sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2010-11-09
| Name: | Tyrosine-protein kinase JAK3 |
|---|---|
| ID: | JAK3_HUMAN |
| AC: | P52333 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.10.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 25.459 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.183 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 56.46 | 43.54 |
| According to VolSite | |
| HET Code: | PJC |
|---|---|
| Formula: | C22H16F3N5O3 |
| Molecular weight: | 455.389 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.34 % |
| Polar Surface area: | 108.04 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 8.60558 | -5.20861 | 10.3983 |
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 |
| C48 | CB | LEU- 828 | 3.8 | 0 | Hydrophobic |
| C20 | CD2 | PHE- 833 | 3.68 | 0 | Hydrophobic |
| C23 | CG | PHE- 833 | 4.16 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 836 | 4.43 | 0 | Hydrophobic |
| C44 | CB | VAL- 836 | 3.99 | 0 | Hydrophobic |
| C42 | CG1 | VAL- 836 | 3.71 | 0 | Hydrophobic |
| F3 | CG1 | VAL- 836 | 3.44 | 0 | Hydrophobic |
| F3 | CB | ALA- 853 | 3.61 | 0 | Hydrophobic |
| F4 | CB | LYS- 855 | 3.22 | 0 | Hydrophobic |
| F1 | CD2 | LEU- 900 | 3.98 | 0 | Hydrophobic |
| F1 | CG | MET- 902 | 3.49 | 0 | Hydrophobic |
| N30 | O | GLU- 903 | 2.8 | 143.41 | H-Bond (Ligand Donor) |
| O34 | N | LEU- 905 | 2.98 | 163.65 | H-Bond (Protein Donor) |
| C16 | CB | CYS- 909 | 3.99 | 0 | Hydrophobic |
| C20 | CD | ARG- 953 | 4.25 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 956 | 3.82 | 0 | Hydrophobic |
| C13 | CB | ALA- 966 | 4.21 | 0 | Hydrophobic |
| C23 | CB | ASP- 967 | 3.7 | 0 | Hydrophobic |
