sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.760 Å
X-ray
2012-03-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.090 | 8.450 | 8.280 | 0.420 | 9.130 | 4 |
| 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: | 26.974 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.902 | 570.375 |
| % Hydrophobic | % Polar |
|---|---|
| 53.25 | 46.75 |
| According to VolSite | |
| HET Code: | VGH |
|---|---|
| Formula: | C21H23Cl2FN5O |
| Molecular weight: | 451.345 g/mol |
| DrugBank ID: | DB08865 |
| Buried Surface Area: | 51.27 % |
| Polar Surface area: | 82.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 29.9152 | 47.4228 | 8.23207 |
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 |
| C9 | CD2 | LEU- 1122 | 3.64 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 1122 | 4.05 | 0 | Hydrophobic |
| CL | CG2 | VAL- 1130 | 4.04 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 1130 | 3.97 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 1130 | 4.06 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 1130 | 4.23 | 0 | Hydrophobic |
| C15 | CB | ALA- 1148 | 3.95 | 0 | Hydrophobic |
| C1 | CD | LYS- 1150 | 4.22 | 0 | Hydrophobic |
| CL2 | CD1 | LEU- 1196 | 4.21 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 1196 | 3.98 | 0 | Hydrophobic |
| N22 | O | GLU- 1197 | 2.97 | 166.32 | H-Bond (Ligand Donor) |
| N23 | N | MET- 1199 | 2.89 | 158.63 | H-Bond (Protein Donor) |
| C2 | CB | ASP- 1203 | 4.18 | 0 | Hydrophobic |
| F | CG | LEU- 1256 | 3.79 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 1256 | 3.69 | 0 | Hydrophobic |
| CL2 | CD1 | LEU- 1256 | 3.46 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 1256 | 4.18 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 1256 | 3.74 | 0 | Hydrophobic |
| CL2 | CB | ALA- 1269 | 3.28 | 0 | Hydrophobic |
| C12 | CB | ALA- 1269 | 3.99 | 0 | Hydrophobic |
| F | CB | ASP- 1270 | 3.66 | 0 | Hydrophobic |
