sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2008-07-11
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 55.234 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.205 | 985.500 |
| % Hydrophobic | % Polar |
|---|---|
| 51.03 | 48.97 |
| According to VolSite | |
| HET Code: | A17 |
|---|---|
| Formula: | C26H23N3O |
| Molecular weight: | 393.480 g/mol |
| DrugBank ID: | DB07307 |
| Buried Surface Area: | 70.15 % |
| Polar Surface area: | 54.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 38.1302 | 54.513 | 117.929 |
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 |
| C24 | CG1 | VAL- 30 | 3.97 | 0 | Hydrophobic |
| C25 | CB | VAL- 30 | 3.58 | 0 | Hydrophobic |
| C29 | CE2 | TYR- 35 | 3.62 | 0 | Hydrophobic |
| C27 | CE2 | TYR- 35 | 3.5 | 0 | Hydrophobic |
| C4 | CB | TYR- 35 | 3.72 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 38 | 4.45 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 38 | 4.32 | 0 | Hydrophobic |
| C1 | CB | ALA- 51 | 4.3 | 0 | Hydrophobic |
| C17 | CB | LYS- 53 | 3.25 | 0 | Hydrophobic |
| C15 | CD | LYS- 53 | 3.51 | 0 | Hydrophobic |
| C22 | CG | GLU- 71 | 3.91 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 74 | 4.41 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 75 | 3.69 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 75 | 4.25 | 0 | Hydrophobic |
| C12 | CG1 | ILE- 84 | 4.33 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 84 | 4.1 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 104 | 3.89 | 0 | Hydrophobic |
| C16 | CG2 | THR- 106 | 4.29 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 108 | 4.38 | 0 | Hydrophobic |
| N7 | N | MET- 109 | 2.82 | 144.93 | H-Bond (Protein Donor) |
| N8 | N | MET- 109 | 3.23 | 152.38 | H-Bond (Protein Donor) |
| N8 | N | GLY- 110 | 3.21 | 147.79 | H-Bond (Protein Donor) |
| C29 | CB | ASP- 112 | 4.15 | 0 | Hydrophobic |
| C29 | CB | ALA- 157 | 3.98 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 167 | 4.18 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 167 | 4.23 | 0 | Hydrophobic |
| O19 | N | ASP- 168 | 3.25 | 173.57 | H-Bond (Protein Donor) |
| C21 | CE1 | PHE- 169 | 3.8 | 0 | Hydrophobic |
