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
2013-10-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.400 | 9.400 | 9.400 | 0.000 | 9.400 | 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: | 28.948 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.883 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | AWF |
|---|---|
| Formula: | C22H23FN6O2S |
| Molecular weight: | 454.520 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.56 % |
| Polar Surface area: | 140.21 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 31.1783 | 46.91 | 8.13972 |
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 |
| C30 | CD2 | LEU- 1122 | 3.82 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 1122 | 3.91 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 1130 | 3.99 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 1130 | 4.13 | 0 | Hydrophobic |
| C1 | CB | ALA- 1148 | 3.83 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 1196 | 3.98 | 0 | Hydrophobic |
| N8 | O | GLU- 1197 | 2.91 | 167.53 | H-Bond (Ligand Donor) |
| C30 | CD1 | LEU- 1198 | 4.43 | 0 | Hydrophobic |
| N3 | N | MET- 1199 | 2.9 | 168.64 | H-Bond (Protein Donor) |
| O29 | OD1 | ASP- 1203 | 2.85 | 164.34 | H-Bond (Ligand Donor) |
| C31 | CB | SER- 1206 | 4.15 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 1256 | 3.65 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 1256 | 4.35 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 1256 | 3.75 | 0 | Hydrophobic |
| F17 | CG | LEU- 1256 | 3.62 | 0 | Hydrophobic |
| S27 | CD2 | LEU- 1256 | 4.27 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 1256 | 3.79 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 1256 | 3.82 | 0 | Hydrophobic |
| F17 | CB | ASP- 1270 | 3.6 | 0 | Hydrophobic |
