sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2011-11-30
| 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: | 36.747 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.302 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 60.39 | 39.61 |
| According to VolSite | |
| HET Code: | 048 |
|---|---|
| Formula: | C24H21FN2O2 |
| Molecular weight: | 388.434 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.89 % |
| Polar Surface area: | 58.2 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: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -19.412 | 1.54003 | -20.9205 |
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- 38 | 4.11 | 0 | Hydrophobic |
| CAX | CG1 | VAL- 38 | 4.5 | 0 | Hydrophobic |
| CAY | CG2 | VAL- 38 | 4.36 | 0 | Hydrophobic |
| CAJ | CB | ALA- 51 | 3.82 | 0 | Hydrophobic |
| CAK | CB | ALA- 51 | 3.54 | 0 | Hydrophobic |
| CAW | CD | LYS- 53 | 3.72 | 0 | Hydrophobic |
| CAI | CB | LYS- 53 | 3.78 | 0 | Hydrophobic |
| NAS | OE1 | GLU- 71 | 3.08 | 170.55 | H-Bond (Ligand Donor) |
| CAH | CG | GLU- 71 | 3.74 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 74 | 3.91 | 0 | Hydrophobic |
| CAG | CD2 | LEU- 75 | 4.26 | 0 | Hydrophobic |
| FAC | CD1 | LEU- 75 | 3.24 | 0 | Hydrophobic |
| FAC | CD1 | LEU- 104 | 3.89 | 0 | Hydrophobic |
| CAJ | CG2 | THR- 106 | 3.94 | 0 | Hydrophobic |
| CAI | CB | THR- 106 | 3.79 | 0 | Hydrophobic |
| CAK | CG2 | THR- 106 | 3.75 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 108 | 3.44 | 0 | Hydrophobic |
| CBC | CD1 | LEU- 108 | 4.1 | 0 | Hydrophobic |
| OAA | N | MET- 109 | 2.88 | 149.32 | H-Bond (Protein Donor) |
| CAN | CD1 | LEU- 167 | 3.88 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 167 | 3.47 | 0 | Hydrophobic |
| OAB | N | ASP- 168 | 2.85 | 140.64 | H-Bond (Protein Donor) |
