sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2008-02-01
| 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: | 68.542 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.911 | 563.625 |
| % Hydrophobic | % Polar |
|---|---|
| 50.90 | 49.10 |
| According to VolSite | |
| HET Code: | P41 |
|---|---|
| Formula: | C19H16FN3OS |
| Molecular weight: | 353.413 g/mol |
| DrugBank ID: | DB08352 |
| Buried Surface Area: | 72.63 % |
| Polar Surface area: | 79.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| 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 |
|---|---|---|
| -8.30936 | 32.913 | 73.9087 |
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 |
| C17 | CG2 | VAL- 30 | 3.38 | 0 | Hydrophobic |
| S25 | CG2 | VAL- 30 | 3.74 | 0 | Hydrophobic |
| C17 | CE1 | TYR- 35 | 4.4 | 0 | Hydrophobic |
| S25 | CE1 | TYR- 35 | 3.59 | 0 | Hydrophobic |
| C7 | CB | TYR- 35 | 3.81 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 38 | 4.17 | 0 | Hydrophobic |
| F24 | CG2 | VAL- 38 | 3.99 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 38 | 4.37 | 0 | Hydrophobic |
| F24 | CB | ALA- 51 | 3.84 | 0 | Hydrophobic |
| C5 | CB | ALA- 51 | 3.7 | 0 | Hydrophobic |
| C10 | CD | LYS- 53 | 4.07 | 0 | Hydrophobic |
| F24 | CB | LYS- 53 | 3.31 | 0 | Hydrophobic |
| C12 | CB | LYS- 53 | 3.46 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 75 | 3.31 | 0 | Hydrophobic |
| C4 | CG1 | ILE- 84 | 4.18 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 84 | 3.81 | 0 | Hydrophobic |
| C2 | CB | LEU- 104 | 3.29 | 0 | Hydrophobic |
| C4 | CG2 | THR- 106 | 3.67 | 0 | Hydrophobic |
| C2 | CG2 | THR- 106 | 3.6 | 0 | Hydrophobic |
| C6 | CG2 | THR- 106 | 3.54 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 108 | 4.12 | 0 | Hydrophobic |
| C5 | CG | MET- 109 | 4.21 | 0 | Hydrophobic |
| N21 | N | MET- 109 | 3.01 | 135.31 | H-Bond (Protein Donor) |
| N22 | O | MET- 109 | 2.72 | 137.8 | H-Bond (Ligand Donor) |
| C5 | CD1 | LEU- 167 | 3.38 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 167 | 3.88 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 167 | 3.2 | 0 | Hydrophobic |
