sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 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: | 34.127 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.403 | 580.500 |
| % Hydrophobic | % Polar |
|---|---|
| 56.40 | 43.60 |
| According to VolSite | |
| HET Code: | VSF |
|---|---|
| Formula: | C23H22N4O2 |
| Molecular weight: | 386.446 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.86 % |
| Polar Surface area: | 75.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 2.18859 | -10.4424 | 13.8183 |
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 |
| CAV | CB | LEU- 273 | 3.85 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 281 | 4.06 | 0 | Hydrophobic |
| CAJ | CG2 | VAL- 281 | 4.23 | 0 | Hydrophobic |
| CAP | CG1 | VAL- 281 | 4.22 | 0 | Hydrophobic |
| CAV | CG1 | VAL- 281 | 3.72 | 0 | Hydrophobic |
| C5 | CB | ALA- 293 | 4.24 | 0 | Hydrophobic |
| CAP | CB | ALA- 293 | 4.3 | 0 | Hydrophobic |
| CAM | CD | LYS- 295 | 4.4 | 0 | Hydrophobic |
| CAO | CB | LYS- 295 | 3.76 | 0 | Hydrophobic |
| CBG | SD | MET- 314 | 4.31 | 0 | Hydrophobic |
| CBI | CG1 | VAL- 323 | 3.59 | 0 | Hydrophobic |
| CBI | CD1 | LEU- 325 | 3.8 | 0 | Hydrophobic |
| CBE | CG2 | ILE- 336 | 4.18 | 0 | Hydrophobic |
| CBF | CD1 | ILE- 336 | 4.13 | 0 | Hydrophobic |
| CAO | CG2 | THR- 338 | 3.49 | 0 | Hydrophobic |
| CBJ | CG2 | THR- 338 | 3.9 | 0 | Hydrophobic |
| NAK | O | GLU- 339 | 3.16 | 171.55 | H-Bond (Ligand Donor) |
| N1 | N | MET- 341 | 3 | 173.26 | H-Bond (Protein Donor) |
| CAS | CB | SER- 345 | 3.65 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 393 | 3.78 | 0 | Hydrophobic |
| CAR | CD2 | LEU- 393 | 4.01 | 0 | Hydrophobic |
| CAJ | CD1 | LEU- 393 | 4.12 | 0 | Hydrophobic |
| CAL | CB | ALA- 403 | 3.93 | 0 | Hydrophobic |
| CBI | CE2 | PHE- 405 | 3.48 | 0 | Hydrophobic |
| CBF | CD1 | LEU- 407 | 4.08 | 0 | Hydrophobic |
