sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2007-06-20
| 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: | 29.614 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.490 | 442.125 |
| % Hydrophobic | % Polar |
|---|---|
| 64.12 | 35.88 |
| According to VolSite | |
| HET Code: | LGF |
|---|---|
| Formula: | C27H26F2N6O5 |
| Molecular weight: | 552.529 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.01 % |
| Polar Surface area: | 132.55 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 6 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -2.79517 | -0.7886 | 24.3037 |
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 |
| F32 | CG1 | VAL- 38 | 3.52 | 0 | Hydrophobic |
| F32 | CB | ALA- 51 | 3.46 | 0 | Hydrophobic |
| C1 | CB | ALA- 51 | 3.62 | 0 | Hydrophobic |
| C11 | CB | LYS- 53 | 3.64 | 0 | Hydrophobic |
| F33 | CD1 | LEU- 75 | 3.76 | 0 | Hydrophobic |
| C14 | CG2 | ILE- 84 | 4.07 | 0 | Hydrophobic |
| F33 | CD2 | LEU- 86 | 3.8 | 0 | Hydrophobic |
| F33 | CB | LEU- 104 | 3.32 | 0 | Hydrophobic |
| F33 | CB | THR- 106 | 3.79 | 0 | Hydrophobic |
| C1 | CG2 | THR- 106 | 3.69 | 0 | Hydrophobic |
| C11 | CG2 | THR- 106 | 3.63 | 0 | Hydrophobic |
| C12 | CG2 | THR- 106 | 3.4 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 108 | 4.27 | 0 | Hydrophobic |
| O17 | N | MET- 109 | 2.79 | 145.13 | H-Bond (Protein Donor) |
| O17 | N | GLY- 110 | 3.1 | 147.53 | H-Bond (Protein Donor) |
| C35 | CB | ASP- 112 | 3.61 | 0 | Hydrophobic |
| C35 | CB | ALA- 157 | 3.71 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 167 | 4.5 | 0 | Hydrophobic |
| C35 | CD2 | LEU- 167 | 3.81 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 167 | 3.62 | 0 | Hydrophobic |
| N8 | O | HOH- 365 | 2.73 | 152.91 | H-Bond (Protein Donor) |
