sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.510 Å
X-ray
2013-02-11
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.140 | 9.140 | 9.140 | 0.000 | 9.140 | 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 |
|---|---|
| B | 100 % |
| B-Factor: | 60.634 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.572 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 37.11 | 62.89 |
| According to VolSite | |
| HET Code: | F9J |
|---|---|
| Formula: | C18H20F2N8O2 |
| Molecular weight: | 418.401 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.35 % |
| Polar Surface area: | 113.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 23.1748 | -24.8869 | 42.0168 |
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 |
| C9 | CB | LEU- 855 | 4.12 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 855 | 3.79 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 855 | 4.47 | 0 | Hydrophobic |
| C7 | CB | LEU- 855 | 4.05 | 0 | Hydrophobic |
| C9 | CB | VAL- 863 | 4.2 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 863 | 3.93 | 0 | Hydrophobic |
| C1 | CB | ALA- 880 | 3.7 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 911 | 4.49 | 0 | Hydrophobic |
| C1 | CE | MET- 929 | 3.64 | 0 | Hydrophobic |
| N2 | O | GLU- 930 | 2.94 | 133.81 | H-Bond (Ligand Donor) |
| C15 | CZ | TYR- 931 | 4.15 | 0 | Hydrophobic |
| N1 | N | LEU- 932 | 3.03 | 170.61 | H-Bond (Protein Donor) |
| N3 | O | LEU- 932 | 3.23 | 158.43 | H-Bond (Ligand Donor) |
| F1 | CB | ASN- 981 | 4.39 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 983 | 4.02 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 983 | 3.53 | 0 | Hydrophobic |
| F1 | CG | LEU- 983 | 3.65 | 0 | Hydrophobic |
| F1 | CB | ASP- 994 | 4.24 | 0 | Hydrophobic |
