sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2011-10-17
| 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: | 27.434 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.062 | 678.375 |
| % Hydrophobic | % Polar |
|---|---|
| 41.79 | 58.21 |
| According to VolSite | |
| HET Code: | 09J |
|---|---|
| Formula: | C24H21ClFN5O2 |
| Molecular weight: | 465.907 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.24 % |
| Polar Surface area: | 80.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 1.56991 | -29.9741 | -30.3453 |
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 |
| C8 | CG2 | VAL- 30 | 4.5 | 0 | Hydrophobic |
| F1 | CG2 | VAL- 30 | 4.18 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 38 | 4.2 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 38 | 3.9 | 0 | Hydrophobic |
| C20 | CB | ALA- 51 | 3.65 | 0 | Hydrophobic |
| C13 | CB | LYS- 53 | 4.33 | 0 | Hydrophobic |
| C20 | CB | LYS- 53 | 3.93 | 0 | Hydrophobic |
| C23 | CG | GLU- 71 | 3.68 | 0 | Hydrophobic |
| N5 | OE2 | GLU- 71 | 2.85 | 142.18 | H-Bond (Ligand Donor) |
| C23 | CB | LEU- 74 | 4.1 | 0 | Hydrophobic |
| C23 | CG | LEU- 75 | 3.84 | 0 | Hydrophobic |
| C24 | CD2 | LEU- 75 | 4.1 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 75 | 4.49 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 75 | 3.86 | 0 | Hydrophobic |
| C24 | CG2 | ILE- 84 | 4.38 | 0 | Hydrophobic |
| C11 | CG2 | ILE- 84 | 4.41 | 0 | Hydrophobic |
| C14 | CG2 | THR- 106 | 3.63 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 108 | 4.07 | 0 | Hydrophobic |
| F1 | CG | LEU- 108 | 4.3 | 0 | Hydrophobic |
| CL1 | CB | ASP- 112 | 3.76 | 0 | Hydrophobic |
| C16 | CB | ASP- 112 | 4.31 | 0 | Hydrophobic |
| CL1 | CB | ALA- 157 | 4.12 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 167 | 4.1 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 167 | 3.63 | 0 | Hydrophobic |
| O2 | N | ASP- 168 | 2.8 | 148.03 | H-Bond (Protein Donor) |
| C23 | CE1 | PHE- 169 | 4.25 | 0 | Hydrophobic |
| C24 | CZ | PHE- 169 | 3.6 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 171 | 4.27 | 0 | Hydrophobic |
