sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.970 Å
X-ray
2013-05-02
| 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 |
|---|---|
| C | 100 % |
| B-Factor: | 35.450 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.202 | 502.875 |
| % Hydrophobic | % Polar |
|---|---|
| 49.66 | 50.34 |
| According to VolSite | |
| HET Code: | 1M8 |
|---|---|
| Formula: | C22H19ClN2O2S |
| Molecular weight: | 410.916 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.48 % |
| Polar Surface area: | 86.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 44.9983 | -4.52204 | 47.667 |
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 |
| S20 | CG1 | VAL- 38 | 4.25 | 0 | Hydrophobic |
| C7 | CB | ALA- 51 | 4.09 | 0 | Hydrophobic |
| C7 | CB | LYS- 53 | 3.76 | 0 | Hydrophobic |
| N10 | OE2 | GLU- 71 | 2.78 | 152.66 | H-Bond (Ligand Donor) |
| C14 | CG | GLU- 71 | 3.64 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 74 | 4.03 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 75 | 4.27 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 75 | 4.06 | 0 | Hydrophobic |
| C14 | CG | LEU- 75 | 3.96 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 75 | 3.67 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 84 | 4.19 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 104 | 4.24 | 0 | Hydrophobic |
| C4 | CB | LEU- 104 | 3.83 | 0 | Hydrophobic |
| C1 | CG2 | THR- 106 | 4.31 | 0 | Hydrophobic |
| C5 | CG2 | THR- 106 | 3.53 | 0 | Hydrophobic |
| N8 | OG1 | THR- 106 | 3.14 | 145.56 | H-Bond (Ligand Donor) |
| C23 | CD1 | LEU- 108 | 3.6 | 0 | Hydrophobic |
| C26 | CB | ASP- 112 | 4.26 | 0 | Hydrophobic |
| CL1 | CB | ASP- 112 | 4 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 167 | 4.44 | 0 | Hydrophobic |
| S20 | CD1 | LEU- 167 | 3.98 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 167 | 3.74 | 0 | Hydrophobic |
| O11 | N | ASP- 168 | 2.77 | 166.05 | H-Bond (Protein Donor) |
| C13 | CZ | PHE- 169 | 3.61 | 0 | Hydrophobic |
| C14 | CG | LEU- 171 | 4.17 | 0 | Hydrophobic |
| O21 | O | HOH- 596 | 3.02 | 179.96 | H-Bond (Protein Donor) |
