sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2012-03-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.660 | 8.860 | 8.860 | 0.200 | 9.050 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 28.556 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.110 | 1312.875 |
| % Hydrophobic | % Polar |
|---|---|
| 38.56 | 61.44 |
| According to VolSite | |
| HET Code: | 0NL |
|---|---|
| Formula: | C18H23N5O2 |
| Molecular weight: | 341.408 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.64 % |
| Polar Surface area: | 84.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 5.96948 | 55.545 | 1.0914 |
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 |
| C20 | CD1 | LEU- 881 | 4.25 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 889 | 4.25 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 889 | 4.11 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 889 | 4.49 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 889 | 4.01 | 0 | Hydrophobic |
| C21 | CB | ALA- 906 | 4.06 | 0 | Hydrophobic |
| N24 | O | GLU- 957 | 2.85 | 167.43 | H-Bond (Ligand Donor) |
| N27 | N | LEU- 959 | 3.09 | 170.1 | H-Bond (Protein Donor) |
| C12 | CD2 | LEU- 1010 | 3.83 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 1010 | 3.56 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 1010 | 3.64 | 0 | Hydrophobic |
| N8 | OD1 | ASP- 1021 | 3.11 | 165.68 | H-Bond (Ligand Donor) |
| C11 | CB | ASP- 1021 | 3.9 | 0 | Hydrophobic |
