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
2013-04-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.630 | 6.630 | 6.630 | 0.000 | 6.630 | 1 |
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 32.177 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.581 | 432.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.09 | 53.91 |
| According to VolSite | |
| HET Code: | 1Q4 |
|---|---|
| Formula: | C13H16N4O |
| Molecular weight: | 244.292 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.81 % |
| Polar Surface area: | 66.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 6.23933 | 56.7775 | 1.28339 |
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 |
| C8 | CG1 | VAL- 889 | 4.13 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 889 | 3.29 | 0 | Hydrophobic |
| N3 | O | GLU- 957 | 2.88 | 168.12 | H-Bond (Ligand Donor) |
| O6 | N | LEU- 959 | 2.79 | 165.72 | H-Bond (Protein Donor) |
| C8 | CD1 | LEU- 1010 | 3.76 | 0 | Hydrophobic |
| C15 | CB | ASP- 1021 | 4.27 | 0 | Hydrophobic |
| C17 | CB | ASP- 1021 | 4.48 | 0 | Hydrophobic |
| N13 | O | HOH- 1360 | 3.02 | 161.1 | H-Bond (Ligand Donor) |
