sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2012-03-15
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.360 | 8.360 | 8.360 | 0.000 | 8.360 | 1 |
| 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: | 26.037 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.094 | 1269.000 |
| % Hydrophobic | % Polar |
|---|---|
| 37.50 | 62.50 |
| According to VolSite | |
| HET Code: | 0NV |
|---|---|
| Formula: | C20H22N5 |
| Molecular weight: | 332.422 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.36 % |
| Polar Surface area: | 50.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 11.5657 | 26.35 | 9.48536 |
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 |
| C1 | CB | LEU- 855 | 4.2 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 855 | 4.21 | 0 | Hydrophobic |
| C1 | CB | VAL- 863 | 3.78 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 863 | 4.13 | 0 | Hydrophobic |
| C17 | CB | ALA- 880 | 4.45 | 0 | Hydrophobic |
| N14 | O | GLU- 930 | 2.92 | 160.55 | H-Bond (Ligand Donor) |
| N12 | N | LEU- 932 | 3.18 | 162.61 | H-Bond (Protein Donor) |
| C5 | CB | SER- 936 | 4.17 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 983 | 3.65 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 983 | 3.48 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 983 | 3.83 | 0 | Hydrophobic |
