sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2012-06-20
| Name: | ALK tyrosine kinase receptor |
|---|---|
| ID: | ALK_HUMAN |
| AC: | Q9UM73 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.10.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 25.291 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.175 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 57.94 | 42.06 |
| According to VolSite | |
| HET Code: | 0UU |
|---|---|
| Formula: | C28H35N4O3 |
| Molecular weight: | 475.602 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 51.47 % |
| Polar Surface area: | 77.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 21.8956 | 9.87251 | 6.88303 |
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 |
| C8 | CD2 | LEU- 1122 | 4.29 | 0 | Hydrophobic |
| C13 | CB | LEU- 1122 | 4.16 | 0 | Hydrophobic |
| C3 | CB | LEU- 1122 | 3.92 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 1122 | 4.01 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 1130 | 3.98 | 0 | Hydrophobic |
| C13 | CB | VAL- 1130 | 3.81 | 0 | Hydrophobic |
| C22 | CG1 | VAL- 1130 | 4.38 | 0 | Hydrophobic |
| C26 | CB | ALA- 1148 | 3.54 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 1180 | 4.23 | 0 | Hydrophobic |
| C25 | CG1 | VAL- 1180 | 4.05 | 0 | Hydrophobic |
| C25 | CB | LEU- 1196 | 3.75 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 1196 | 3.36 | 0 | Hydrophobic |
| O1 | N | MET- 1199 | 2.94 | 153.26 | H-Bond (Protein Donor) |
| C21 | CB | MET- 1199 | 4.5 | 0 | Hydrophobic |
| C26 | CG | MET- 1199 | 3.82 | 0 | Hydrophobic |
| C16 | CB | ASP- 1203 | 4.1 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 1256 | 4.01 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 1256 | 3.92 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 1256 | 3.48 | 0 | Hydrophobic |
| C28 | CB | ASP- 1270 | 4.46 | 0 | Hydrophobic |
