sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2012-03-13
| 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 | 4 % |
| B | 96 % |
| B-Factor: | 28.516 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.094 | 769.500 |
| % Hydrophobic | % Polar |
|---|---|
| 43.86 | 56.14 |
| According to VolSite | |
| HET Code: | 0NH |
|---|---|
| Formula: | C15H19N5O2S |
| Molecular weight: | 333.409 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.86 % |
| Polar Surface area: | 92.26 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 9.28157 | -48.4209 | -42.2647 |
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 |
| C3 | CB | LEU- 855 | 4.4 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 855 | 4.08 | 0 | Hydrophobic |
| C3 | CB | VAL- 863 | 4.04 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 863 | 3.99 | 0 | Hydrophobic |
| N20 | O | GLU- 930 | 3.18 | 164.27 | H-Bond (Ligand Donor) |
| N23 | N | LEU- 932 | 2.86 | 166.95 | H-Bond (Protein Donor) |
| C7 | CB | SER- 936 | 4.35 | 0 | Hydrophobic |
| C11 | CB | ASN- 981 | 4.44 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 983 | 4.37 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 983 | 3.59 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 983 | 4.03 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 983 | 3.95 | 0 | Hydrophobic |
| C11 | CB | ASP- 994 | 3.54 | 0 | Hydrophobic |
