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
2011-12-23
| Name: | Tyrosine-protein kinase ITK/TSK |
|---|---|
| ID: | ITK_HUMAN |
| AC: | Q08881 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.10.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 24.580 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.934 | 621.000 |
| % Hydrophobic | % Polar |
|---|---|
| 42.39 | 57.61 |
| According to VolSite | |
| HET Code: | 477 |
|---|---|
| Formula: | C19H19F2N3OS |
| Molecular weight: | 375.435 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.52 % |
| Polar Surface area: | 92.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -44.2387 | 10.9503 | 25.1257 |
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 |
| CAU | CG2 | ILE- 369 | 3.55 | 0 | Hydrophobic |
| CAK | CB | ILE- 369 | 3.93 | 0 | Hydrophobic |
| CAH | CD1 | ILE- 369 | 3.73 | 0 | Hydrophobic |
| CAG | CD1 | ILE- 369 | 3.51 | 0 | Hydrophobic |
| SAO | CG1 | VAL- 377 | 3.8 | 0 | Hydrophobic |
| FAY | CG2 | VAL- 377 | 4.07 | 0 | Hydrophobic |
| FAY | CB | LYS- 391 | 3.37 | 0 | Hydrophobic |
| CAV | CD | LYS- 391 | 4 | 0 | Hydrophobic |
| FAZ | CE1 | PHE- 435 | 3.36 | 0 | Hydrophobic |
| NAA | O | GLU- 436 | 2.86 | 141.22 | H-Bond (Ligand Donor) |
| CAT | CZ | PHE- 437 | 4.16 | 0 | Hydrophobic |
| NAE | O | MET- 438 | 2.78 | 135.9 | H-Bond (Ligand Donor) |
| NAB | N | MET- 438 | 3.01 | 159.4 | H-Bond (Protein Donor) |
| SAO | CD2 | LEU- 489 | 3.94 | 0 | Hydrophobic |
