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
2012-05-21
| 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: | 35.239 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.078 | 664.875 |
| % Hydrophobic | % Polar |
|---|---|
| 48.73 | 51.27 |
| According to VolSite | |
| HET Code: | LM4 |
|---|---|
| Formula: | C21H18N4 |
| Molecular weight: | 326.394 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.28 % |
| Polar Surface area: | 41.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -2.9382 | 0.70344 | 20.3906 |
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 |
| C11 | CG2 | VAL- 38 | 4.43 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 38 | 3.77 | 0 | Hydrophobic |
| C21 | CB | ALA- 51 | 4.21 | 0 | Hydrophobic |
| C13 | CB | ALA- 51 | 3.78 | 0 | Hydrophobic |
| N8 | NZ | LYS- 53 | 2.86 | 153.01 | H-Bond (Protein Donor) |
| C13 | CB | LYS- 53 | 3.63 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 75 | 3.73 | 0 | Hydrophobic |
| C21 | CD1 | ILE- 84 | 4.33 | 0 | Hydrophobic |
| C25 | CG2 | ILE- 84 | 3.55 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 86 | 3.9 | 0 | Hydrophobic |
| C23 | CB | LEU- 104 | 3.46 | 0 | Hydrophobic |
| C21 | CG2 | THR- 106 | 4.23 | 0 | Hydrophobic |
| C15 | CG2 | THR- 106 | 3.85 | 0 | Hydrophobic |
| C23 | CB | THR- 106 | 3.61 | 0 | Hydrophobic |
| C14 | CG2 | THR- 106 | 3.44 | 0 | Hydrophobic |
| N19 | N | MET- 109 | 2.85 | 157.45 | H-Bond (Protein Donor) |
| C3 | CD1 | LEU- 167 | 4.06 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 167 | 3.8 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 167 | 3.62 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 167 | 4.48 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 167 | 3.94 | 0 | Hydrophobic |
| C25 | CB | ASP- 168 | 4.43 | 0 | Hydrophobic |
