sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2012-02-06
| 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: | 30.369 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.201 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 54.72 | 45.28 |
| According to VolSite | |
| HET Code: | 6RG |
|---|---|
| Formula: | C22H20N4 |
| Molecular weight: | 340.421 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.32 % |
| Polar Surface area: | 63.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -2.86885 | -1.83015 | -21.1607 |
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 |
| CAO | CG2 | VAL- 30 | 4.24 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 38 | 3.94 | 0 | Hydrophobic |
| CAO | CG1 | VAL- 38 | 3.85 | 0 | Hydrophobic |
| CAI | CB | ALA- 51 | 3.64 | 0 | Hydrophobic |
| CAK | CB | ALA- 51 | 3.97 | 0 | Hydrophobic |
| CAG | CB | LYS- 53 | 3.63 | 0 | Hydrophobic |
| CAJ | CD | LYS- 53 | 4.09 | 0 | Hydrophobic |
| CAF | CD1 | LEU- 75 | 4.32 | 0 | Hydrophobic |
| CAJ | CD1 | ILE- 84 | 3.98 | 0 | Hydrophobic |
| CAC | CB | LEU- 104 | 3.82 | 0 | Hydrophobic |
| CAE | CG2 | THR- 106 | 3.9 | 0 | Hydrophobic |
| CAG | CG2 | THR- 106 | 3.21 | 0 | Hydrophobic |
| CAI | CD1 | LEU- 108 | 4.41 | 0 | Hydrophobic |
| CAB | CG | MET- 109 | 3.35 | 0 | Hydrophobic |
| CAE | CB | MET- 109 | 4.13 | 0 | Hydrophobic |
| CAD | CB | MET- 109 | 3.39 | 0 | Hydrophobic |
| CAD | CB | ALA- 157 | 3.91 | 0 | Hydrophobic |
| CAN | CB | LEU- 167 | 4.01 | 0 | Hydrophobic |
| CAD | CD2 | LEU- 167 | 3.6 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 167 | 3.79 | 0 | Hydrophobic |
| N3 | OD1 | ASP- 168 | 3.21 | 156.09 | H-Bond (Ligand Donor) |
