sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.280 Å
X-ray
2012-07-13
| Name: | Eukaryotic translation initiation factor 2-alpha kinase 3 |
|---|---|
| ID: | E2AK3_HUMAN |
| AC: | Q9NZJ5 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 45.483 |
|---|---|
| Number of residues: | 45 |
| Including | |
| Standard Amino Acids: | 42 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.378 | 796.500 |
| % Hydrophobic | % Polar |
|---|---|
| 58.47 | 41.53 |
| According to VolSite | |
| HET Code: | 0WH |
|---|---|
| Formula: | C24H20F3N5O |
| Molecular weight: | 451.444 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.02 % |
| Polar Surface area: | 77.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -48.2578 | 11.5075 | 3.02112 |
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 |
| C01 | CB | LEU- 598 | 4.13 | 0 | Hydrophobic |
| C01 | CG1 | VAL- 606 | 4.39 | 0 | Hydrophobic |
| C21 | CB | ALA- 619 | 3.81 | 0 | Hydrophobic |
| C09 | CD | LYS- 621 | 3.88 | 0 | Hydrophobic |
| F01 | CG2 | VAL- 639 | 4.16 | 0 | Hydrophobic |
| F02 | CG1 | VAL- 639 | 4.09 | 0 | Hydrophobic |
| F01 | CB | LEU- 642 | 3.53 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 642 | 3.73 | 0 | Hydrophobic |
| C18 | CB | LEU- 642 | 3.57 | 0 | Hydrophobic |
| F02 | CB | ALA- 643 | 3.24 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 650 | 4.44 | 0 | Hydrophobic |
| C06 | CG2 | VAL- 651 | 3.85 | 0 | Hydrophobic |
| F | CE1 | TYR- 653 | 3.39 | 0 | Hydrophobic |
| F02 | CE1 | TYR- 653 | 3.56 | 0 | Hydrophobic |
| C20 | CD1 | TYR- 653 | 3.87 | 0 | Hydrophobic |
| C17 | CB | TYR- 653 | 3.63 | 0 | Hydrophobic |
| F01 | CD1 | ILE- 885 | 4.06 | 0 | Hydrophobic |
| C09 | CG2 | ILE- 885 | 4.42 | 0 | Hydrophobic |
| F | CG2 | ILE- 885 | 3.2 | 0 | Hydrophobic |
| C06 | CE | MET- 887 | 4.48 | 0 | Hydrophobic |
| C10 | CG | MET- 887 | 3.82 | 0 | Hydrophobic |
| C19 | SD | MET- 887 | 4.41 | 0 | Hydrophobic |
| C15 | CE | MET- 887 | 3.62 | 0 | Hydrophobic |
| N03 | O | GLN- 888 | 2.82 | 152.24 | H-Bond (Ligand Donor) |
| N04 | N | CYS- 890 | 2.79 | 164.89 | H-Bond (Protein Donor) |
| C01 | CZ | PHE- 943 | 3.76 | 0 | Hydrophobic |
| C10 | CB | ASP- 954 | 3.78 | 0 | Hydrophobic |
| C11 | CB | ASP- 954 | 3.9 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 955 | 3.77 | 0 | Hydrophobic |
| F01 | CD1 | LEU- 957 | 4.26 | 0 | Hydrophobic |
| O | O | HOH- 1356 | 3.02 | 155.72 | H-Bond (Protein Donor) |
