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
2008-12-17
| 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: | 29.185 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.947 | 833.625 |
| % Hydrophobic | % Polar |
|---|---|
| 44.53 | 55.47 |
| According to VolSite | |
| HET Code: | FKN |
|---|---|
| Formula: | C18H11ClF2N4O3S |
| Molecular weight: | 436.820 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.61 % |
| Polar Surface area: | 106.21 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 21.8507 | 9.16772 | 31.6059 |
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 |
| CL24 | CZ | TYR- 35 | 3.89 | 0 | Hydrophobic |
| F25 | CG1 | VAL- 38 | 3.47 | 0 | Hydrophobic |
| C5 | CB | ALA- 51 | 4.26 | 0 | Hydrophobic |
| F25 | CB | ALA- 51 | 3.49 | 0 | Hydrophobic |
| C11 | CD | LYS- 53 | 4.32 | 0 | Hydrophobic |
| F25 | CB | LYS- 53 | 3.4 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 75 | 3.82 | 0 | Hydrophobic |
| C13 | CG2 | ILE- 84 | 3.82 | 0 | Hydrophobic |
| F17 | CD1 | LEU- 86 | 3.45 | 0 | Hydrophobic |
| F17 | CG | LEU- 104 | 4.41 | 0 | Hydrophobic |
| C14 | CB | LEU- 104 | 3.85 | 0 | Hydrophobic |
| F17 | CB | THR- 106 | 3.73 | 0 | Hydrophobic |
| C15 | CG2 | THR- 106 | 3.5 | 0 | Hydrophobic |
| N7 | O | HIS- 107 | 2.66 | 156.06 | H-Bond (Ligand Donor) |
| C23 | CD1 | LEU- 108 | 3.87 | 0 | Hydrophobic |
| N8 | N | MET- 109 | 2.73 | 166.85 | H-Bond (Protein Donor) |
| C19 | CB | MET- 109 | 4.21 | 0 | Hydrophobic |
| CL24 | CB | ASP- 112 | 4.44 | 0 | Hydrophobic |
| CL24 | CB | ALA- 157 | 3.63 | 0 | Hydrophobic |
| CL24 | CD1 | LEU- 167 | 3.67 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 167 | 4.11 | 0 | Hydrophobic |
