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
2013-01-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.720 | 8.720 | 8.720 | 0.000 | 8.720 | 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: | 33.763 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.080 | 543.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.55 | 48.45 |
| According to VolSite | |
| HET Code: | 1J5 |
|---|---|
| Formula: | C17H19N5O |
| Molecular weight: | 309.366 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.35 % |
| Polar Surface area: | 90.52 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: | 2 |
| X | Y | Z |
|---|---|---|
| 6.93696 | 57.1334 | 0.570435 |
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 |
| C2 | CB | LEU- 881 | 4.42 | 0 | Hydrophobic |
| C25 | CB | LEU- 881 | 3.9 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 881 | 4.22 | 0 | Hydrophobic |
| C25 | CB | VAL- 889 | 3.72 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 889 | 3.65 | 0 | Hydrophobic |
| C13 | CB | ALA- 906 | 4.39 | 0 | Hydrophobic |
| N16 | O | GLU- 957 | 2.98 | 167.32 | H-Bond (Ligand Donor) |
| N11 | N | LEU- 959 | 3.05 | 171.84 | H-Bond (Protein Donor) |
| O4 | N | SER- 963 | 3.37 | 131.96 | H-Bond (Protein Donor) |
| C1 | CG | GLU- 966 | 4.11 | 0 | Hydrophobic |
| O4 | OE1 | GLU- 966 | 2.73 | 149.01 | H-Bond (Ligand Donor) |
| C7 | CD2 | LEU- 1010 | 3.57 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 1010 | 3.77 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 1010 | 3.84 | 0 | Hydrophobic |
| C22 | CB | ASP- 1021 | 4.21 | 0 | Hydrophobic |
| N27 | O | HOH- 1373 | 3.07 | 138.94 | H-Bond (Protein Donor) |
