sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2012-03-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.770 | 8.770 | 8.770 | 0.000 | 8.770 | 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 |
|---|---|
| B | 100 % |
| B-Factor: | 23.093 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.404 | 391.500 |
| % Hydrophobic | % Polar |
|---|---|
| 47.41 | 52.59 |
| According to VolSite | |
| HET Code: | 0NH |
|---|---|
| Formula: | C15H19N5O2S |
| Molecular weight: | 333.409 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.23 % |
| Polar Surface area: | 92.26 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -7.30326 | 80.2516 | -1.37991 |
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 |
| C7 | CB | LEU- 881 | 4.37 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 881 | 4.17 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 889 | 3.37 | 0 | Hydrophobic |
| C7 | CB | VAL- 889 | 3.64 | 0 | Hydrophobic |
| C17 | CB | ALA- 906 | 4.39 | 0 | Hydrophobic |
| N20 | O | GLU- 957 | 2.77 | 173.3 | H-Bond (Ligand Donor) |
| N23 | N | LEU- 959 | 3.22 | 172.67 | H-Bond (Protein Donor) |
| O10 | NE | ARG- 1007 | 3.42 | 168.53 | H-Bond (Protein Donor) |
| C16 | CD2 | LEU- 1010 | 3.39 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 1010 | 3.61 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 1010 | 3.81 | 0 | Hydrophobic |
| C1 | CB | ASP- 1021 | 4.46 | 0 | Hydrophobic |
| C11 | CB | ASP- 1021 | 4.14 | 0 | Hydrophobic |
