sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.030 Å
X-ray
2013-10-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.590 | 8.590 | 8.590 | 0.000 | 8.590 | 1 |
| 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: | 28.521 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.047 | 479.250 |
| % Hydrophobic | % Polar |
|---|---|
| 51.41 | 48.59 |
| According to VolSite | |
| HET Code: | OFG |
|---|---|
| Formula: | C19H18FN7O |
| Molecular weight: | 379.391 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.27 % |
| Polar Surface area: | 107.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 31.0779 | 46.222 | 8.43289 |
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 |
| C23 | CD2 | LEU- 1122 | 3.83 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 1122 | 4.03 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 1130 | 4.08 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 1130 | 4.22 | 0 | Hydrophobic |
| C1 | CB | ALA- 1148 | 3.84 | 0 | Hydrophobic |
| C11 | CD | LYS- 1150 | 4.28 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 1196 | 3.88 | 0 | Hydrophobic |
| N8 | O | GLU- 1197 | 2.89 | 165.47 | H-Bond (Ligand Donor) |
| C23 | CD1 | LEU- 1198 | 4.24 | 0 | Hydrophobic |
| N3 | N | MET- 1199 | 2.85 | 167.79 | H-Bond (Protein Donor) |
| C13 | CB | ASP- 1203 | 4.43 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 1256 | 3.59 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 1256 | 4.27 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 1256 | 3.68 | 0 | Hydrophobic |
| F17 | CG | LEU- 1256 | 3.66 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 1256 | 3.83 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 1256 | 3.78 | 0 | Hydrophobic |
| F17 | CB | ASP- 1270 | 3.64 | 0 | Hydrophobic |
