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
2012-04-27
| 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: | 38.343 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.275 | 489.375 |
| % Hydrophobic | % Polar |
|---|---|
| 53.10 | 46.90 |
| According to VolSite | |
| HET Code: | MWL |
|---|---|
| Formula: | C23H21N7 |
| Molecular weight: | 395.460 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.94 % |
| Polar Surface area: | 70.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -1.53563 | 2.92087 | 21.4437 |
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 |
| C9 | CZ | TYR- 35 | 3.82 | 0 | Hydrophobic |
| C11 | CE1 | TYR- 35 | 3.77 | 0 | Hydrophobic |
| C25 | CG1 | VAL- 38 | 4.33 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 38 | 4.44 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 38 | 4.2 | 0 | Hydrophobic |
| C25 | CB | ALA- 51 | 3.92 | 0 | Hydrophobic |
| C30 | CB | ALA- 51 | 4.02 | 0 | Hydrophobic |
| N17 | NZ | LYS- 53 | 3.09 | 168.48 | H-Bond (Protein Donor) |
| C25 | CB | LYS- 53 | 3.72 | 0 | Hydrophobic |
| C24 | CB | LYS- 53 | 3.66 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 75 | 4.23 | 0 | Hydrophobic |
| C21 | CD1 | ILE- 84 | 3.51 | 0 | Hydrophobic |
| C23 | CB | LEU- 104 | 3.97 | 0 | Hydrophobic |
| C30 | CG2 | THR- 106 | 3.68 | 0 | Hydrophobic |
| C23 | CG2 | THR- 106 | 3.4 | 0 | Hydrophobic |
| N28 | N | MET- 109 | 2.79 | 154.86 | H-Bond (Protein Donor) |
| C6 | CB | SER- 154 | 4.08 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 167 | 3.66 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 167 | 3.95 | 0 | Hydrophobic |
