sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2004-03-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.720 | 7.720 | 7.720 | 0.000 | 7.720 | 2 |
| 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: | 29.686 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.276 | 708.750 |
| % Hydrophobic | % Polar |
|---|---|
| 60.48 | 39.52 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 65.12 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 22.6537 | -9.03286 | 6.0782 |
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 |
| C5 | CD1 | ILE- 369 | 3.72 | 0 | Hydrophobic |
| C1 | CB | ILE- 369 | 4.1 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 369 | 3.8 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 377 | 3.71 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 377 | 3.69 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 377 | 4.01 | 0 | Hydrophobic |
| C10 | CB | ALA- 389 | 3.72 | 0 | Hydrophobic |
| C15 | CD | LYS- 391 | 3.52 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 435 | 3.41 | 0 | Hydrophobic |
| N1 | O | GLU- 436 | 2.97 | 150.3 | H-Bond (Ligand Donor) |
| O5 | N | MET- 438 | 2.64 | 168.39 | H-Bond (Protein Donor) |
| C24 | CB | CYS- 442 | 4.1 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 489 | 4.35 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 489 | 3.49 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 489 | 3.64 | 0 | Hydrophobic |
| C15 | CB | ASP- 500 | 4.36 | 0 | Hydrophobic |
| C27 | CB | ASP- 500 | 4.49 | 0 | Hydrophobic |
