sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2007-01-02
| Name: | Tyrosine-protein kinase Lck |
|---|---|
| ID: | LCK_HUMAN |
| AC: | P06239 |
| 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: | 11.557 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.098 | 486.000 |
| % Hydrophobic | % Polar |
|---|---|
| 56.25 | 43.75 |
| According to VolSite | |
| HET Code: | 979 |
|---|---|
| Formula: | C24H26N5O |
| Molecular weight: | 400.496 g/mol |
| DrugBank ID: | DB07297 |
| Buried Surface Area: | 45.01 % |
| Polar Surface area: | 70.8 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 26.4922 | 38.977 | 84.0786 |
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 |
| C4 | CD1 | LEU- 251 | 3.79 | 0 | Hydrophobic |
| C44 | CD1 | LEU- 251 | 3.85 | 0 | Hydrophobic |
| C45 | CD2 | LEU- 251 | 4.45 | 0 | Hydrophobic |
| C48 | CD2 | LEU- 251 | 4.04 | 0 | Hydrophobic |
| C49 | CB | LEU- 251 | 3.4 | 0 | Hydrophobic |
| C38 | CB | LEU- 251 | 3.43 | 0 | Hydrophobic |
| C37 | CB | VAL- 259 | 3.93 | 0 | Hydrophobic |
| C38 | CG1 | VAL- 259 | 3.63 | 0 | Hydrophobic |
| N2 | N | MET- 319 | 3.29 | 166.91 | H-Bond (Protein Donor) |
| C4 | CD1 | LEU- 371 | 4.17 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 371 | 3.75 | 0 | Hydrophobic |
| N16 | OD2 | ASP- 382 | 3.87 | 0 | Ionic (Ligand Cationic) |
