sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2004-03-12
| 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: | 40.488 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.792 | 408.375 |
| % Hydrophobic | % Polar |
|---|---|
| 52.07 | 47.93 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 62.49 % |
| 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 |
|---|---|---|
| 22.6791 | -9.15594 | 6.03217 |
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 | 3.45 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 369 | 3.45 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 377 | 3.76 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 377 | 4.18 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 377 | 3.75 | 0 | Hydrophobic |
| C10 | CB | ALA- 389 | 3.77 | 0 | Hydrophobic |
| C15 | CD | LYS- 391 | 3.5 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 435 | 3.42 | 0 | Hydrophobic |
| N1 | O | GLU- 436 | 3.01 | 164.65 | H-Bond (Ligand Donor) |
| C24 | CB | CYS- 442 | 3.97 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 489 | 4.25 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 489 | 3.57 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 489 | 3.84 | 0 | Hydrophobic |
| C27 | CB | ASP- 500 | 4.36 | 0 | Hydrophobic |
