sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2008-12-10
| 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: | 27.248 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.240 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.56 | 44.44 |
| According to VolSite | |
| HET Code: | FI4 |
|---|---|
| Formula: | C20H16ClF2N5O2 |
| Molecular weight: | 431.823 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.12 % |
| Polar Surface area: | 95.95 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 44.059 | 53.8399 | 92.7084 |
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 |
| CAJ | CG1 | VAL- 30 | 4.31 | 0 | Hydrophobic |
| FAD | CG1 | VAL- 38 | 3.61 | 0 | Hydrophobic |
| CBC | CB | ALA- 51 | 4.43 | 0 | Hydrophobic |
| FAD | CB | ALA- 51 | 3.5 | 0 | Hydrophobic |
| FAD | CB | LYS- 53 | 3.36 | 0 | Hydrophobic |
| CAH | CD1 | LEU- 75 | 3.81 | 0 | Hydrophobic |
| CAH | CG2 | ILE- 84 | 4.05 | 0 | Hydrophobic |
| FAC | CD1 | LEU- 86 | 3.34 | 0 | Hydrophobic |
| FAC | CB | LEU- 104 | 3.22 | 0 | Hydrophobic |
| FAC | CB | THR- 106 | 3.71 | 0 | Hydrophobic |
| CAL | CG2 | THR- 106 | 3.56 | 0 | Hydrophobic |
| NAR | O | HIS- 107 | 2.84 | 147.05 | H-Bond (Ligand Donor) |
| CAJ | CD1 | LEU- 108 | 4.2 | 0 | Hydrophobic |
| NAN | N | MET- 109 | 2.99 | 167.43 | H-Bond (Protein Donor) |
| CLAE | CB | MET- 109 | 4.48 | 0 | Hydrophobic |
| CAY | CB | MET- 109 | 3.98 | 0 | Hydrophobic |
| CAI | CB | ASP- 112 | 4.39 | 0 | Hydrophobic |
| CLAE | CB | ALA- 157 | 3.35 | 0 | Hydrophobic |
| CBC | CD2 | LEU- 167 | 3.67 | 0 | Hydrophobic |
| CLAE | CD1 | LEU- 167 | 3.59 | 0 | Hydrophobic |
| CAA | CD2 | LEU- 167 | 4.28 | 0 | Hydrophobic |
| OAB | OD1 | ASP- 168 | 3.05 | 171.83 | H-Bond (Ligand Donor) |
| OAS | O | HOH- 435 | 3.12 | 130.64 | H-Bond (Protein Donor) |
