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
2009-06-15
| 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: | 30.472 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.991 | 408.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.24 | 48.76 |
| According to VolSite | |
| HET Code: | GG5 |
|---|---|
| Formula: | C14H10FN3 |
| Molecular weight: | 239.248 g/mol |
| DrugBank ID: | DB07829 |
| Buried Surface Area: | 64.66 % |
| Polar Surface area: | 41.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -3.67933 | 37.5522 | 19.0503 |
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 |
| C6 | CG1 | VAL- 38 | 4.02 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 38 | 4.3 | 0 | Hydrophobic |
| C6 | CB | ALA- 51 | 3.88 | 0 | Hydrophobic |
| C18 | CB | ALA- 51 | 3.93 | 0 | Hydrophobic |
| C18 | CB | LYS- 53 | 3.66 | 0 | Hydrophobic |
| C14 | CD | LYS- 53 | 4.04 | 0 | Hydrophobic |
| C17 | CB | LYS- 53 | 3.73 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 75 | 4.02 | 0 | Hydrophobic |
| F19 | CD2 | LEU- 75 | 4.17 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 84 | 4.1 | 0 | Hydrophobic |
| F19 | CD2 | LEU- 86 | 3.8 | 0 | Hydrophobic |
| F19 | CG | LEU- 104 | 4.41 | 0 | Hydrophobic |
| C16 | CB | LEU- 104 | 3.78 | 0 | Hydrophobic |
| C4 | CG2 | THR- 106 | 3.73 | 0 | Hydrophobic |
| F19 | CB | THR- 106 | 3.77 | 0 | Hydrophobic |
| C17 | CG2 | THR- 106 | 3.38 | 0 | Hydrophobic |
| N2 | N | MET- 109 | 2.68 | 164.46 | H-Bond (Protein Donor) |
| C4 | CD2 | LEU- 167 | 4.17 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 167 | 4.18 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 167 | 3.75 | 0 | Hydrophobic |
| N11 | O | HOH- 420 | 2.69 | 167.43 | H-Bond (Protein Donor) |
