sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2008-04-10
| 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: | 3.174 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.005 | 486.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.78 | 47.22 |
| According to VolSite | |
| HET Code: | KSF |
|---|---|
| Formula: | C18H13ClN4 |
| Molecular weight: | 320.776 g/mol |
| DrugBank ID: | DB08055 |
| Buried Surface Area: | 63.54 % |
| Polar Surface area: | 42.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 23.2639 | 36.5242 | 7.56613 |
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 |
| C12 | CB | LEU- 251 | 3.67 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 251 | 4.04 | 0 | Hydrophobic |
| CL23 | CG1 | VAL- 259 | 4.36 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 259 | 3.76 | 0 | Hydrophobic |
| CL23 | CB | ALA- 271 | 3.62 | 0 | Hydrophobic |
| C19 | CB | LYS- 273 | 3.95 | 0 | Hydrophobic |
| CL23 | CB | LYS- 273 | 3.76 | 0 | Hydrophobic |
| C20 | SD | MET- 292 | 4.05 | 0 | Hydrophobic |
| C21 | CE | MET- 292 | 3.74 | 0 | Hydrophobic |
| C22 | CG1 | VAL- 301 | 4.29 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 314 | 3.89 | 0 | Hydrophobic |
| N16 | OG1 | THR- 316 | 3.05 | 124.08 | H-Bond (Ligand Donor) |
| C18 | CG2 | THR- 316 | 3.45 | 0 | Hydrophobic |
| C17 | CG2 | THR- 316 | 3.6 | 0 | Hydrophobic |
| N8 | N | MET- 319 | 3.01 | 150.49 | H-Bond (Protein Donor) |
| C15 | CD2 | LEU- 371 | 4.38 | 0 | Hydrophobic |
| C22 | CB | ALA- 381 | 4.5 | 0 | Hydrophobic |
