sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.270 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 |
|---|---|
| B | 100 % |
| B-Factor: | 43.286 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.225 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.15 | 46.85 |
| According to VolSite | |
| HET Code: | 1R9 |
|---|---|
| Formula: | C21H18ClN3O2S |
| Molecular weight: | 411.905 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.47 % |
| Polar Surface area: | 99.33 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -2.44104 | -4.45364 | -2.28529 |
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 |
| C21 | CB | VAL- 30 | 4.11 | 0 | Hydrophobic |
| S19 | CG1 | VAL- 38 | 4.26 | 0 | Hydrophobic |
| C7 | CB | ALA- 51 | 4.16 | 0 | Hydrophobic |
| C5 | CD | LYS- 53 | 4.39 | 0 | Hydrophobic |
| C7 | CB | LYS- 53 | 3.5 | 0 | Hydrophobic |
| N9 | OE2 | GLU- 71 | 3.22 | 145.84 | H-Bond (Ligand Donor) |
| C12 | CG | GLU- 71 | 3.77 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 74 | 4.08 | 0 | Hydrophobic |
| C13 | CB | LEU- 74 | 4.27 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 75 | 4.38 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 75 | 3.93 | 0 | Hydrophobic |
| C13 | CG | LEU- 75 | 3.83 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 84 | 4.24 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 104 | 4.5 | 0 | Hydrophobic |
| C6 | CB | LEU- 104 | 4.1 | 0 | Hydrophobic |
| C3 | CG2 | THR- 106 | 4.3 | 0 | Hydrophobic |
| C1 | CG2 | THR- 106 | 3.69 | 0 | Hydrophobic |
| N26 | OG1 | THR- 106 | 3.22 | 141.69 | H-Bond (Ligand Donor) |
| C21 | CD1 | LEU- 108 | 3.58 | 0 | Hydrophobic |
| N17 | N | MET- 109 | 3.32 | 165.48 | H-Bond (Protein Donor) |
| CL1 | CB | MET- 109 | 4.12 | 0 | Hydrophobic |
| C25 | CB | MET- 109 | 4.17 | 0 | Hydrophobic |
| CL1 | CB | ASP- 112 | 4.2 | 0 | Hydrophobic |
| CL1 | CB | ALA- 157 | 3.98 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 167 | 3.93 | 0 | Hydrophobic |
| S19 | CD1 | LEU- 167 | 4.3 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 167 | 3.79 | 0 | Hydrophobic |
| O10 | N | ASP- 168 | 2.78 | 163.8 | H-Bond (Protein Donor) |
| C13 | CZ | PHE- 169 | 3.64 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 171 | 3.8 | 0 | Hydrophobic |
| O27 | O | HOH- 507 | 2.77 | 140.65 | H-Bond (Protein Donor) |
