sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.820 Å
X-ray
2012-05-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.600 | 6.600 | 6.600 | 0.000 | 6.600 | 2 |
| 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: | 48.045 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.108 | 1053.000 |
| % Hydrophobic | % Polar |
|---|---|
| 42.31 | 57.69 |
| According to VolSite | |
| HET Code: | 1RS |
|---|---|
| Formula: | C13H16N5 |
| Molecular weight: | 242.300 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.52 % |
| Polar Surface area: | 63.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 22.2778 | -54.9692 | 19.9865 |
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 |
| C12 | CB | LEU- 855 | 4.03 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 855 | 4.06 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 863 | 4.42 | 0 | Hydrophobic |
| C12 | CB | VAL- 863 | 3.75 | 0 | Hydrophobic |
| C8 | CB | ALA- 880 | 4.46 | 0 | Hydrophobic |
| N19 | O | GLU- 930 | 3.1 | 175.91 | H-Bond (Ligand Donor) |
| N6 | N | LEU- 932 | 3.08 | 172.07 | H-Bond (Protein Donor) |
| C8 | CD1 | LEU- 983 | 3.68 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 983 | 3.7 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 983 | 3.66 | 0 | Hydrophobic |
