sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2009-08-14
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 31.160 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.175 | 492.750 |
| % Hydrophobic | % Polar |
|---|---|
| 54.79 | 45.21 |
| According to VolSite | |
| HET Code: | 1P6 |
|---|---|
| Formula: | C18H16FN7 |
| Molecular weight: | 349.365 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.97 % |
| Polar Surface area: | 94.02 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 14.603 | 12.1636 | 3.41838 |
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 |
| C10 | CB | LEU- 855 | 4.08 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 863 | 4.35 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 863 | 4.07 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 863 | 4.01 | 0 | Hydrophobic |
| N18 | N | LEU- 932 | 3.05 | 164.13 | H-Bond (Protein Donor) |
| N20 | O | LEU- 932 | 2.66 | 132.64 | H-Bond (Ligand Donor) |
| F25 | CB | ASN- 981 | 4.24 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 983 | 3.96 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 983 | 4.16 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 983 | 3.69 | 0 | Hydrophobic |
| F25 | CG | LEU- 983 | 3.62 | 0 | Hydrophobic |
| C26 | CB | ASP- 994 | 3.71 | 0 | Hydrophobic |
