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
2010-01-04
| 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: | 40.266 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.904 | 421.875 |
| % Hydrophobic | % Polar |
|---|---|
| 56.80 | 43.20 |
| According to VolSite | |
| HET Code: | N4D |
|---|---|
| Formula: | C20H18N6O |
| Molecular weight: | 358.397 g/mol |
| DrugBank ID: | DB08242 |
| Buried Surface Area: | 68.47 % |
| Polar Surface area: | 84.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -2.1903 | -4.15033 | -19.9361 |
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 |
| C19 | CB | ALA- 51 | 4.41 | 0 | Hydrophobic |
| C11 | CB | ALA- 51 | 4.15 | 0 | Hydrophobic |
| C19 | CB | LYS- 53 | 3.46 | 0 | Hydrophobic |
| C5 | CD | LYS- 53 | 3.65 | 0 | Hydrophobic |
| N26 | OE2 | GLU- 71 | 3.23 | 169.22 | H-Bond (Ligand Donor) |
| C4 | CD1 | LEU- 75 | 3.46 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 84 | 4.07 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 104 | 4.39 | 0 | Hydrophobic |
| C5 | CB | LEU- 104 | 4.18 | 0 | Hydrophobic |
| N25 | OG1 | THR- 106 | 3.36 | 153.96 | H-Bond (Ligand Donor) |
| C13 | CG2 | THR- 106 | 3.67 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 108 | 3.58 | 0 | Hydrophobic |
| N21 | N | MET- 109 | 3.29 | 128.55 | H-Bond (Protein Donor) |
| C7 | CB | MET- 109 | 3.91 | 0 | Hydrophobic |
| C2 | CB | ASP- 112 | 4.49 | 0 | Hydrophobic |
| C6 | CB | ALA- 157 | 4.41 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 167 | 3.63 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 167 | 4.34 | 0 | Hydrophobic |
| C8 | CG | LEU- 167 | 4.35 | 0 | Hydrophobic |
| O27 | N | ASP- 168 | 2.63 | 143.15 | H-Bond (Protein Donor) |
