sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.030 Å
X-ray
2013-06-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.800 | 7.800 | 7.800 | 0.000 | 7.800 | 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 |
|---|---|
| B | 100 % |
| B-Factor: | 35.500 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.969 | 725.625 |
| % Hydrophobic | % Polar |
|---|---|
| 50.70 | 49.30 |
| According to VolSite | |
| HET Code: | G7K |
|---|---|
| Formula: | C24H23F3N6O2S |
| Molecular weight: | 516.539 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50.2 % |
| Polar Surface area: | 133.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 20.2423 | -19.8582 | 28.3239 |
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 |
| F52 | CG | GLN- 367 | 3.71 | 0 | Hydrophobic |
| C17 | CD1 | ILE- 369 | 4.31 | 0 | Hydrophobic |
| S57 | CD1 | ILE- 369 | 4.3 | 0 | Hydrophobic |
| C24 | CG1 | ILE- 369 | 4.21 | 0 | Hydrophobic |
| C53 | CG2 | ILE- 369 | 3.69 | 0 | Hydrophobic |
| C36 | CG2 | VAL- 377 | 4.16 | 0 | Hydrophobic |
| S57 | CG1 | VAL- 377 | 4.27 | 0 | Hydrophobic |
| C49 | CD2 | LEU- 379 | 4.16 | 0 | Hydrophobic |
| S57 | CB | ALA- 389 | 4.39 | 0 | Hydrophobic |
| C09 | CB | ALA- 389 | 3.54 | 0 | Hydrophobic |
| C07 | CG2 | VAL- 419 | 4.23 | 0 | Hydrophobic |
| C01 | CZ | PHE- 435 | 3.28 | 0 | Hydrophobic |
| C07 | CB | PHE- 435 | 3.6 | 0 | Hydrophobic |
| F45 | CZ | PHE- 437 | 4.1 | 0 | Hydrophobic |
| C17 | CZ | PHE- 437 | 3.37 | 0 | Hydrophobic |
| C09 | CG | MET- 438 | 4.21 | 0 | Hydrophobic |
| N12 | N | MET- 438 | 2.98 | 163.57 | H-Bond (Protein Donor) |
| N14 | O | MET- 438 | 2.79 | 126.62 | H-Bond (Ligand Donor) |
| C29 | CB | CYS- 442 | 3.91 | 0 | Hydrophobic |
| C29 | CD2 | LEU- 489 | 4.31 | 0 | Hydrophobic |
| S57 | CD2 | LEU- 489 | 3.96 | 0 | Hydrophobic |
| C09 | CD1 | LEU- 489 | 3.62 | 0 | Hydrophobic |
