sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2010-04-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.960 | 8.960 | 8.960 | 0.000 | 8.960 | 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: | 35.558 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.186 | 462.375 |
| % Hydrophobic | % Polar |
|---|---|
| 56.20 | 43.80 |
| According to VolSite | |
| HET Code: | GUI |
|---|---|
| Formula: | C30H41ClN7O3S |
| Molecular weight: | 615.210 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 45.85 % |
| Polar Surface area: | 112.51 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 4.8944 | 20.644 | 6.82357 |
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 |
| C12 | CD2 | LEU- 1122 | 4.3 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 1122 | 4.16 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 1122 | 3.97 | 0 | Hydrophobic |
| C34 | CB | LEU- 1122 | 3.98 | 0 | Hydrophobic |
| C35 | CB | VAL- 1130 | 3.94 | 0 | Hydrophobic |
| C31 | CG2 | VAL- 1130 | 3.84 | 0 | Hydrophobic |
| C1 | CB | ALA- 1148 | 3.74 | 0 | Hydrophobic |
| O40 | NZ | LYS- 1150 | 3.44 | 132.81 | H-Bond (Protein Donor) |
| CL | CD1 | LEU- 1196 | 3.42 | 0 | Hydrophobic |
| N5 | N | MET- 1199 | 3.1 | 144.93 | H-Bond (Protein Donor) |
| N7 | O | MET- 1199 | 3.18 | 121.08 | H-Bond (Ligand Donor) |
| C18 | CB | SER- 1206 | 4.13 | 0 | Hydrophobic |
| N22 | OE2 | GLU- 1210 | 3.26 | 167.89 | H-Bond (Ligand Donor) |
| N22 | OE2 | GLU- 1210 | 3.26 | 0 | Ionic (Ligand Cationic) |
| C9 | CD2 | LEU- 1256 | 4.18 | 0 | Hydrophobic |
| C38 | CD2 | LEU- 1256 | 3.86 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 1256 | 4.06 | 0 | Hydrophobic |
| C37 | CB | ASP- 1270 | 3.96 | 0 | Hydrophobic |
