sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.480 Å
X-ray
2012-04-21
| Name: | Tyrosine-protein kinase HCK |
|---|---|
| ID: | HCK_HUMAN |
| AC: | P08631 |
| 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: | 29.279 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.201 | 513.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.53 | 39.47 |
| According to VolSite | |
| HET Code: | B43 |
|---|---|
| Formula: | C23H22N4O |
| Molecular weight: | 370.447 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.24 % |
| Polar Surface area: | 65.96 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 1.97686 | -10.076 | 13.7037 |
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 |
| C21 | CB | LEU- 273 | 3.54 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 281 | 3.97 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 281 | 3.88 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 281 | 4.34 | 0 | Hydrophobic |
| C2 | CB | ALA- 293 | 4.18 | 0 | Hydrophobic |
| C5 | CB | ALA- 293 | 4.13 | 0 | Hydrophobic |
| C14 | CD | LYS- 295 | 4.36 | 0 | Hydrophobic |
| C6 | CB | LYS- 295 | 3.91 | 0 | Hydrophobic |
| C12 | SD | MET- 314 | 4.05 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 323 | 3.5 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 325 | 3.97 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 336 | 4.27 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 336 | 4.21 | 0 | Hydrophobic |
| C6 | CG2 | THR- 338 | 3.38 | 0 | Hydrophobic |
| C9 | CG2 | THR- 338 | 4.08 | 0 | Hydrophobic |
| N1 | O | GLU- 339 | 3.05 | 159.14 | H-Bond (Ligand Donor) |
| N4 | N | MET- 341 | 3.05 | 154.65 | H-Bond (Protein Donor) |
| C18 | CB | SER- 345 | 3.85 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 393 | 3.62 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 393 | 3.98 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 393 | 3.93 | 0 | Hydrophobic |
| C9 | CB | ALA- 403 | 4.46 | 0 | Hydrophobic |
| C15 | CB | ALA- 403 | 3.85 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 407 | 4.27 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 407 | 4.37 | 0 | Hydrophobic |
