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
2009-10-02
| Name: | Mitogen-activated protein kinase 14 |
|---|---|
| ID: | MK14_HUMAN |
| AC: | Q16539 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 46.069 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.848 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 53.90 | 46.10 |
| According to VolSite | |
| HET Code: | F4C |
|---|---|
| Formula: | C24H16F4N4O2 |
| Molecular weight: | 468.403 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.9 % |
| Polar Surface area: | 74.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 1.15462 | 3.86488 | -15.4227 |
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 |
| F3 | CG2 | VAL- 38 | 4.04 | 0 | Hydrophobic |
| F1 | CG1 | VAL- 38 | 3.26 | 0 | Hydrophobic |
| C17 | CB | ALA- 51 | 4.24 | 0 | Hydrophobic |
| F1 | CB | ALA- 51 | 3.46 | 0 | Hydrophobic |
| O2 | NZ | LYS- 53 | 2.86 | 166.97 | H-Bond (Protein Donor) |
| C9 | CD | LYS- 53 | 4.36 | 0 | Hydrophobic |
| F1 | CB | LYS- 53 | 4.41 | 0 | Hydrophobic |
| F3 | CD | LYS- 53 | 4.31 | 0 | Hydrophobic |
| C17 | CB | LYS- 53 | 3.85 | 0 | Hydrophobic |
| C10 | CG | GLU- 71 | 3.52 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 74 | 3.37 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 75 | 3.93 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 75 | 4.12 | 0 | Hydrophobic |
| C16 | CG | MET- 78 | 4.42 | 0 | Hydrophobic |
| F4 | CG1 | VAL- 83 | 4.29 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 83 | 3.94 | 0 | Hydrophobic |
| F2 | CD1 | ILE- 84 | 4.47 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 84 | 3.91 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 84 | 3.45 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 104 | 4.38 | 0 | Hydrophobic |
| C24 | CB | LEU- 104 | 3.51 | 0 | Hydrophobic |
| C22 | CG2 | THR- 106 | 3.98 | 0 | Hydrophobic |
| C23 | CG2 | THR- 106 | 3.78 | 0 | Hydrophobic |
| F4 | CG1 | ILE- 141 | 3.89 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 141 | 4.46 | 0 | Hydrophobic |
| F4 | CG2 | ILE- 166 | 4.1 | 0 | Hydrophobic |
| O1 | N | ASP- 168 | 3.02 | 163.52 | H-Bond (Protein Donor) |
| C13 | CB | ASP- 168 | 3.2 | 0 | Hydrophobic |
| F3 | CE1 | PHE- 169 | 3.45 | 0 | Hydrophobic |
