sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2003-04-07
| 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: | 25.845 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.130 | 577.125 |
| % Hydrophobic | % Polar |
|---|---|
| 55.56 | 44.44 |
| According to VolSite | |
| HET Code: | FPH |
|---|---|
| Formula: | C18H12FN3O |
| Molecular weight: | 305.306 g/mol |
| DrugBank ID: | DB02195 |
| Buried Surface Area: | 61.72 % |
| Polar Surface area: | 50.94 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: | 2 |
| X | Y | Z |
|---|---|---|
| 19.6921 | 13.0394 | 32.5863 |
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 | CG2 | VAL- 38 | 4.18 | 0 | Hydrophobic |
| C25 | CG2 | VAL- 38 | 4.4 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 38 | 3.96 | 0 | Hydrophobic |
| C25 | CB | ALA- 51 | 4.14 | 0 | Hydrophobic |
| C15 | CB | ALA- 51 | 3.75 | 0 | Hydrophobic |
| N03 | NZ | LYS- 53 | 2.82 | 164.09 | H-Bond (Protein Donor) |
| C24 | CD | LYS- 53 | 4.35 | 0 | Hydrophobic |
| C25 | CB | LYS- 53 | 3.76 | 0 | Hydrophobic |
| F32 | CD1 | LEU- 75 | 4.13 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 75 | 3.96 | 0 | Hydrophobic |
| C28 | CD1 | ILE- 84 | 3.95 | 0 | Hydrophobic |
| F32 | CD1 | LEU- 86 | 3.9 | 0 | Hydrophobic |
| F32 | CB | LEU- 104 | 3.26 | 0 | Hydrophobic |
| F32 | CB | THR- 106 | 3.75 | 0 | Hydrophobic |
| C15 | CG2 | THR- 106 | 3.9 | 0 | Hydrophobic |
| C27 | CG2 | THR- 106 | 3.68 | 0 | Hydrophobic |
| N17 | N | MET- 109 | 2.96 | 175.16 | H-Bond (Protein Donor) |
| C15 | CD2 | LEU- 167 | 3.96 | 0 | Hydrophobic |
| C05 | CD1 | LEU- 171 | 4.2 | 0 | Hydrophobic |
