sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.170 Å
X-ray
2012-04-04
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.000 | 8.000 | 8.000 | 0.000 | 8.000 | 2 |
| Name: | Tyrosine-protein kinase JAK1 |
|---|---|
| ID: | JAK1_HUMAN |
| AC: | P23458 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 20.742 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.119 | 1410.750 |
| % Hydrophobic | % Polar |
|---|---|
| 42.11 | 57.89 |
| According to VolSite | |
| HET Code: | JAK |
|---|---|
| Formula: | C14H18N5 |
| Molecular weight: | 256.326 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.39 % |
| 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 |
|---|---|---|
| 9.474 | 56.2665 | -42.9752 |
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- 881 | 4.4 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 881 | 4.36 | 0 | Hydrophobic |
| C16 | CB | LEU- 881 | 4.17 | 0 | Hydrophobic |
| C16 | CB | VAL- 889 | 3.73 | 0 | Hydrophobic |
| C8 | CB | ALA- 906 | 4.38 | 0 | Hydrophobic |
| N19 | O | GLU- 957 | 2.98 | 169.76 | H-Bond (Ligand Donor) |
| N6 | N | LEU- 959 | 3.25 | 165.87 | H-Bond (Protein Donor) |
| C1 | CB | SER- 963 | 4.39 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 1010 | 3.32 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 1010 | 3.75 | 0 | Hydrophobic |
| N14 | OD1 | ASP- 1021 | 3.74 | 0 | Ionic (Ligand Cationic) |
| N14 | O | HOH- 1306 | 2.95 | 172.36 | H-Bond (Ligand Donor) |
