sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2007-05-09
| 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: | 30.527 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 42 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.890 | 631.125 |
| % Hydrophobic | % Polar |
|---|---|
| 55.08 | 44.92 |
| According to VolSite | |
| HET Code: | G2G |
|---|---|
| Formula: | C35H40N6O2 |
| Molecular weight: | 576.731 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.16 % |
| Polar Surface area: | 87.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 34.2733 | 34.6936 | 17.572 |
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 |
| C7 | CG2 | VAL- 30 | 4.19 | 0 | Hydrophobic |
| C29 | CG1 | VAL- 38 | 4.32 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 38 | 3.58 | 0 | Hydrophobic |
| C29 | CB | ALA- 51 | 4.19 | 0 | Hydrophobic |
| C4 | CD | LYS- 53 | 3.87 | 0 | Hydrophobic |
| C28 | CB | LYS- 53 | 3.73 | 0 | Hydrophobic |
| C22 | CG | ARG- 67 | 3.43 | 0 | Hydrophobic |
| C20 | CD | ARG- 70 | 3.89 | 0 | Hydrophobic |
| C22 | CD | ARG- 70 | 4.33 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 71 | 3.38 | 139.13 | H-Bond (Ligand Donor) |
| N4 | OE2 | GLU- 71 | 3.04 | 163.76 | H-Bond (Ligand Donor) |
| C20 | CB | GLU- 71 | 3.72 | 0 | Hydrophobic |
| C21 | CG | GLU- 71 | 4.01 | 0 | Hydrophobic |
| C34 | CB | GLU- 71 | 3.79 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 74 | 3.4 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 75 | 3.79 | 0 | Hydrophobic |
| C17 | CG | MET- 78 | 3.68 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 83 | 3.99 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 84 | 4.37 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 84 | 3.6 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 104 | 4.39 | 0 | Hydrophobic |
| C27 | CB | LEU- 104 | 3.63 | 0 | Hydrophobic |
| C27 | CG2 | THR- 106 | 3.94 | 0 | Hydrophobic |
| C33 | CB | ALA- 111 | 4.37 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 166 | 3.86 | 0 | Hydrophobic |
| C30 | CD1 | LEU- 167 | 4.33 | 0 | Hydrophobic |
| O1 | N | ASP- 168 | 3.4 | 171.85 | H-Bond (Protein Donor) |
| C18 | CB | ASP- 168 | 3.86 | 0 | Hydrophobic |
| C32 | CZ | PHE- 169 | 4.31 | 0 | Hydrophobic |
