sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2012-06-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.440 | 9.440 | 9.440 | 0.000 | 9.440 | 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: | 21.562 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.075 | 529.875 |
| % Hydrophobic | % Polar |
|---|---|
| 52.87 | 47.13 |
| According to VolSite | |
| HET Code: | 0UV |
|---|---|
| Formula: | C33H45FN5O3 |
| Molecular weight: | 578.740 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.08 % |
| Polar Surface area: | 98.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 21.9265 | 8.74079 | 8.06769 |
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 |
| C21 | CB | LEU- 1122 | 4.07 | 0 | Hydrophobic |
| C4 | CB | LEU- 1122 | 4.06 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 1122 | 4.04 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 1130 | 4.28 | 0 | Hydrophobic |
| C21 | CB | VAL- 1130 | 4.01 | 0 | Hydrophobic |
| C14 | CB | ALA- 1148 | 3.51 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 1180 | 4.17 | 0 | Hydrophobic |
| F1 | CG2 | VAL- 1180 | 3.85 | 0 | Hydrophobic |
| C13 | CB | LEU- 1196 | 3.78 | 0 | Hydrophobic |
| F1 | CD1 | LEU- 1196 | 3.34 | 0 | Hydrophobic |
| O1 | N | MET- 1199 | 2.94 | 155.78 | H-Bond (Protein Donor) |
| C14 | CG | MET- 1199 | 3.94 | 0 | Hydrophobic |
| C18 | CB | ASP- 1203 | 4.01 | 0 | Hydrophobic |
| C32 | CD1 | PHE- 1207 | 4.31 | 0 | Hydrophobic |
| C32 | CB | GLU- 1210 | 4.1 | 0 | Hydrophobic |
| O3 | OE1 | GLU- 1210 | 3.24 | 156.91 | H-Bond (Ligand Donor) |
| C25 | CD2 | LEU- 1256 | 3.89 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 1256 | 3.74 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 1256 | 3.67 | 0 | Hydrophobic |
| C33 | CB | PRO- 1260 | 3.36 | 0 | Hydrophobic |
| C24 | CB | ASP- 1270 | 4.06 | 0 | Hydrophobic |
| C25 | CB | ASP- 1270 | 4.3 | 0 | Hydrophobic |
