sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2012-08-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.550 | 7.560 | 7.560 | 0.000 | 7.560 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 16.680 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.943 | 648.000 |
| % Hydrophobic | % Polar |
|---|---|
| 47.92 | 52.08 |
| According to VolSite | |
| HET Code: | 0X5 |
|---|---|
| Formula: | C16H13Cl2N3O2 |
| Molecular weight: | 350.199 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 51.54 % |
| Polar Surface area: | 71.09 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 9.10196 | -24.2845 | 4.95561 |
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 |
| C16 | CD1 | LEU- 855 | 4.33 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 855 | 3.48 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 863 | 3.25 | 0 | Hydrophobic |
| C12 | CB | ALA- 880 | 4.42 | 0 | Hydrophobic |
| C12 | CE | MET- 929 | 4.45 | 0 | Hydrophobic |
| C20 | CE1 | TYR- 931 | 3.59 | 0 | Hydrophobic |
| N14 | N | LEU- 932 | 3.07 | 174.39 | H-Bond (Protein Donor) |
| N17 | O | LEU- 932 | 2.6 | 136.76 | H-Bond (Ligand Donor) |
| C12 | CD1 | LEU- 983 | 3.5 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 983 | 3.73 | 0 | Hydrophobic |
| CL2 | CD1 | LEU- 983 | 3.98 | 0 | Hydrophobic |
| CL2 | CB | ASP- 994 | 4.02 | 0 | Hydrophobic |
