sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2009-03-05
| 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: | 28.119 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 43 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.979 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 56.13 | 43.87 |
| According to VolSite | |
| HET Code: | B10 |
|---|---|
| Formula: | C33H40N5O5S |
| Molecular weight: | 618.766 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.23 % |
| Polar Surface area: | 131.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 33.2019 | 38.3554 | 15.397 |
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 |
| C33 | CG2 | VAL- 30 | 4.39 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 38 | 3.49 | 0 | Hydrophobic |
| C11 | CB | ALA- 51 | 4.22 | 0 | Hydrophobic |
| C29 | CB | ALA- 51 | 3.72 | 0 | Hydrophobic |
| C8 | CD | LYS- 53 | 4.39 | 0 | Hydrophobic |
| C4 | CD | LYS- 53 | 3.44 | 0 | Hydrophobic |
| C29 | CB | LYS- 53 | 3.83 | 0 | Hydrophobic |
| C28 | CB | LYS- 53 | 3.56 | 0 | Hydrophobic |
| C23 | CG | ARG- 70 | 3.8 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 71 | 2.61 | 132.07 | H-Bond (Ligand Donor) |
| N4 | OE2 | GLU- 71 | 2.95 | 132.14 | H-Bond (Ligand Donor) |
| C55 | CG | GLU- 71 | 4.46 | 0 | Hydrophobic |
| C23 | CB | GLU- 71 | 3.96 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 74 | 4.15 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 74 | 3.37 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 74 | 3.69 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 74 | 4.1 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 75 | 3.65 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 75 | 4.09 | 0 | Hydrophobic |
| C17 | CG | MET- 78 | 3.78 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 83 | 3.83 | 0 | Hydrophobic |
| C10 | CG2 | ILE- 84 | 4.16 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 84 | 4.37 | 0 | Hydrophobic |
| C17 | CG2 | ILE- 84 | 4.25 | 0 | Hydrophobic |
| C29 | CD1 | ILE- 84 | 4.39 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 84 | 3.47 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 84 | 3.47 | 0 | Hydrophobic |
| C27 | CB | LEU- 104 | 3.62 | 0 | Hydrophobic |
| C26 | CG2 | THR- 106 | 4.17 | 0 | Hydrophobic |
| C28 | CG2 | THR- 106 | 3.62 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 146 | 4.43 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 166 | 4.08 | 0 | Hydrophobic |
| C8 | CB | LEU- 167 | 4.28 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 167 | 3.66 | 0 | Hydrophobic |
| C13 | CB | ASP- 168 | 3.93 | 0 | Hydrophobic |
| C15 | CB | ASP- 168 | 4.35 | 0 | Hydrophobic |
| C19 | CB | ASP- 168 | 3.74 | 0 | Hydrophobic |
| O1 | N | ASP- 168 | 2.64 | 150.89 | H-Bond (Protein Donor) |
