sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2010-10-12
| Name: | Mitogen-activated protein kinase 14 |
|---|---|
| ID: | MK14_MOUSE |
| AC: | P47811 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.832 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.577 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 53.25 | 46.75 |
| According to VolSite | |
| HET Code: | P7C |
|---|---|
| Formula: | C25H34Cl2N5O3S |
| Molecular weight: | 555.540 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.82 % |
| Polar Surface area: | 114.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 50.4348 | 28.9456 | -16.7857 |
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 |
| C19 | CG2 | VAL- 38 | 4.34 | 0 | Hydrophobic |
| CL2 | CB | ALA- 51 | 4.27 | 0 | Hydrophobic |
| C19 | CB | ALA- 51 | 4.37 | 0 | Hydrophobic |
| C24 | CD | LYS- 53 | 3.9 | 0 | Hydrophobic |
| CL2 | CB | LYS- 53 | 3.55 | 0 | Hydrophobic |
| C33 | CG | ARG- 67 | 4.02 | 0 | Hydrophobic |
| C33 | CD | ARG- 70 | 3.98 | 0 | Hydrophobic |
| O33 | NH1 | ARG- 70 | 2.89 | 153.07 | H-Bond (Protein Donor) |
| N12 | OE1 | GLU- 71 | 2.92 | 143.37 | H-Bond (Ligand Donor) |
| C33 | CB | GLU- 71 | 4.29 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 74 | 3.91 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 75 | 3.31 | 0 | Hydrophobic |
| S2 | CD2 | LEU- 75 | 4.01 | 0 | Hydrophobic |
| C7 | CG | MET- 78 | 3.75 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 83 | 3.63 | 0 | Hydrophobic |
| C22 | CG1 | VAL- 83 | 4.31 | 0 | Hydrophobic |
| S2 | CG2 | ILE- 84 | 3.55 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 84 | 3.54 | 0 | Hydrophobic |
| C20 | CD1 | ILE- 84 | 3.83 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 104 | 3.4 | 0 | Hydrophobic |
| CL2 | CG2 | THR- 106 | 3.64 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 141 | 3.73 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 146 | 4.23 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 166 | 3.86 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 167 | 4.45 | 0 | Hydrophobic |
| S2 | CB | ASP- 168 | 3.85 | 0 | Hydrophobic |
| O14 | N | ASP- 168 | 2.87 | 169.39 | H-Bond (Protein Donor) |
