sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.110 Å
X-ray
2013-08-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.160 | 9.160 | 9.160 | 0.000 | 9.160 | 1 |
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 26.294 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.223 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.35 | 50.65 |
| According to VolSite | |
| HET Code: | 29Y |
|---|---|
| Formula: | C23H24N5OS |
| Molecular weight: | 418.535 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 42.39 % |
| Polar Surface area: | 103.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 8.3966 | -12.1295 | -2.77157 |
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 |
| S27 | CD1 | ILE- 369 | 3.84 | 0 | Hydrophobic |
| C25 | CG1 | VAL- 377 | 4.38 | 0 | Hydrophobic |
| C26 | CB | ALA- 389 | 3.63 | 0 | Hydrophobic |
| C22 | CB | ALA- 389 | 3.43 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 435 | 4 | 0 | Aromatic Face/Face |
| C23 | CB | PHE- 435 | 3.7 | 0 | Hydrophobic |
| C14 | CZ | PHE- 437 | 3.83 | 0 | Hydrophobic |
| N18 | O | MET- 438 | 2.69 | 123.05 | H-Bond (Ligand Donor) |
| N20 | N | MET- 438 | 3.04 | 157.9 | H-Bond (Protein Donor) |
| C22 | CG | MET- 438 | 3.87 | 0 | Hydrophobic |
| S27 | CD2 | LEU- 489 | 4.23 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 489 | 3.47 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 489 | 3.64 | 0 | Hydrophobic |
