sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2012-06-12
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.700 | 9.700 | 9.700 | 0.000 | 9.700 | 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: | 41.162 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.244 | 1323.000 |
| % Hydrophobic | % Polar |
|---|---|
| 40.56 | 59.44 |
| According to VolSite | |
| HET Code: | 0UJ |
|---|---|
| Formula: | C17H21N5O2S |
| Molecular weight: | 359.446 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.31 % |
| Polar Surface area: | 101.04 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 7.30792 | 56.8916 | 0.79388 |
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 |
| O29 | NH1 | ARG- 879 | 2.91 | 159.68 | H-Bond (Protein Donor) |
| C4 | CB | LEU- 881 | 4.47 | 0 | Hydrophobic |
| C14 | CB | LEU- 881 | 3.82 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 881 | 3.96 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 889 | 3.76 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 889 | 4.11 | 0 | Hydrophobic |
| C18 | CB | ALA- 906 | 4.28 | 0 | Hydrophobic |
| N21 | O | GLU- 957 | 2.87 | 170.44 | H-Bond (Ligand Donor) |
| N24 | N | LEU- 959 | 2.97 | 172 | H-Bond (Protein Donor) |
| C4 | CB | SER- 963 | 4.44 | 0 | Hydrophobic |
| N3 | OE1 | GLU- 966 | 2.71 | 156.95 | H-Bond (Ligand Donor) |
| C1 | CG | GLU- 966 | 4.37 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 1010 | 3.5 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 1010 | 3.6 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 1010 | 3.88 | 0 | Hydrophobic |
| C12 | CB | ASP- 1021 | 3.93 | 0 | Hydrophobic |
