sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.230 Å
X-ray
2013-10-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.700 | 9.700 | 9.700 | 0.000 | 9.700 | 2 |
| 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: | 35.346 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.135 | 526.500 |
| % Hydrophobic | % Polar |
|---|---|
| 52.56 | 47.44 |
| According to VolSite | |
| HET Code: | AWJ |
|---|---|
| Formula: | C22H25FN6O3S |
| Molecular weight: | 472.536 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.21 % |
| Polar Surface area: | 157.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 5 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -31.1133 | -18.9602 | 60.3128 |
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 |
| C28 | CD2 | LEU- 1122 | 3.71 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 1122 | 4.12 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 1130 | 4.04 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 1130 | 3.97 | 0 | Hydrophobic |
| C1 | CB | ALA- 1148 | 3.93 | 0 | Hydrophobic |
| C11 | CD | LYS- 1150 | 4.07 | 0 | Hydrophobic |
| C11 | SD | MET- 1196 | 3.92 | 0 | Hydrophobic |
| N8 | O | GLU- 1197 | 2.89 | 164.54 | H-Bond (Ligand Donor) |
| C28 | CD1 | LEU- 1198 | 4.44 | 0 | Hydrophobic |
| N3 | N | MET- 1199 | 2.89 | 161.83 | H-Bond (Protein Donor) |
| O31 | OD1 | ASP- 1203 | 2.77 | 159.83 | H-Bond (Ligand Donor) |
| O33 | N | ASP- 1203 | 2.83 | 143.14 | H-Bond (Protein Donor) |
| C30 | CB | SER- 1206 | 4.15 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 1256 | 3.71 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 1256 | 4.21 | 0 | Hydrophobic |
| F17 | CG | LEU- 1256 | 3.69 | 0 | Hydrophobic |
| S27 | CD2 | LEU- 1256 | 4.26 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 1256 | 3.96 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 1256 | 3.59 | 0 | Hydrophobic |
| F17 | CB | ASP- 1270 | 3.52 | 0 | Hydrophobic |
| O33 | O | HOH- 2064 | 2.92 | 146.14 | H-Bond (Ligand Donor) |
