sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.860 Å
X-ray
2012-03-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.660 | 7.660 | 7.660 | 0.000 | 7.660 | 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: | 21.541 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.462 | 526.500 |
| % Hydrophobic | % Polar |
|---|---|
| 39.74 | 60.26 |
| According to VolSite | |
| HET Code: | 0NT |
|---|---|
| Formula: | C21H29N6O |
| Molecular weight: | 381.495 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.72 % |
| Polar Surface area: | 71.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 6.54207 | 55.2682 | 1.37043 |
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 |
| C14 | CB | LEU- 881 | 4.11 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 881 | 4.22 | 0 | Hydrophobic |
| N4 | O | GLU- 883 | 2.95 | 147.48 | H-Bond (Ligand Donor) |
| C14 | CB | VAL- 889 | 3.68 | 0 | Hydrophobic |
| C23 | CB | ALA- 906 | 4.24 | 0 | Hydrophobic |
| N26 | O | GLU- 957 | 2.88 | 169.52 | H-Bond (Ligand Donor) |
| N29 | N | LEU- 959 | 3.02 | 175.19 | H-Bond (Protein Donor) |
| C7 | CG | ARG- 1007 | 4.31 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 1010 | 3.46 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 1010 | 3.58 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 1010 | 3.89 | 0 | Hydrophobic |
| C3 | CB | ASP- 1021 | 4.45 | 0 | Hydrophobic |
