sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.450 Å
X-ray
2013-09-17
| Name: | Tyrosine-protein kinase JAK2 |
|---|---|
| ID: | JAK2_HUMAN |
| AC: | O60674 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 55.500 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.059 | 469.125 |
| % Hydrophobic | % Polar |
|---|---|
| 49.64 | 50.36 |
| According to VolSite | |
| HET Code: | LMM |
|---|---|
| Formula: | C17H17FN8S |
| Molecular weight: | 384.434 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.12 % |
| Polar Surface area: | 121.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -8.74541 | -24.6223 | 24.9374 |
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 |
| N18 | O | LEU- 855 | 3.43 | 132.86 | H-Bond (Ligand Donor) |
| C19 | CB | LEU- 855 | 4.05 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 855 | 3.92 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 863 | 4.43 | 0 | Hydrophobic |
| C21 | CB | VAL- 863 | 3.74 | 0 | Hydrophobic |
| C17 | CB | ALA- 880 | 3.97 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 911 | 4.45 | 0 | Hydrophobic |
| C17 | CE | MET- 929 | 3.84 | 0 | Hydrophobic |
| S4 | CE1 | TYR- 931 | 3.66 | 0 | Hydrophobic |
| N11 | O | LEU- 932 | 3.13 | 150.3 | H-Bond (Ligand Donor) |
| N16 | N | LEU- 932 | 3.06 | 171.05 | H-Bond (Protein Donor) |
| F28 | CB | ASN- 981 | 4.25 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 983 | 3.83 | 0 | Hydrophobic |
| F28 | CG | LEU- 983 | 3.7 | 0 | Hydrophobic |
| F28 | CB | ASP- 994 | 3.95 | 0 | Hydrophobic |
