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
2009-01-09
| 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: | 36.201 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.620 | 388.125 |
| % Hydrophobic | % Polar |
|---|---|
| 52.17 | 47.83 |
| According to VolSite | |
| HET Code: | FSS |
|---|---|
| Formula: | C24H27Cl2N6O2 |
| Molecular weight: | 502.416 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 44.84 % |
| Polar Surface area: | 75.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 23.1275 | 11.3511 | 33.7439 |
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 |
| C26 | CB | VAL- 30 | 3.7 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 30 | 4 | 0 | Hydrophobic |
| C37 | CG2 | VAL- 38 | 4.21 | 0 | Hydrophobic |
| CL36 | CG1 | VAL- 38 | 4.38 | 0 | Hydrophobic |
| CL36 | CB | ALA- 51 | 3.71 | 0 | Hydrophobic |
| CL36 | CB | LYS- 53 | 3.67 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 75 | 3.66 | 0 | Hydrophobic |
| CL35 | CD1 | ILE- 84 | 3.53 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 84 | 3.47 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 104 | 4.05 | 0 | Hydrophobic |
| C16 | CB | LEU- 104 | 3.89 | 0 | Hydrophobic |
| C15 | CG2 | THR- 106 | 3.47 | 0 | Hydrophobic |
| N5 | N | MET- 109 | 2.67 | 162.55 | H-Bond (Protein Donor) |
| CL35 | CB | LEU- 167 | 4.25 | 0 | Hydrophobic |
