sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.380 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: | 25.305 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.859 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.36 | 53.64 |
| According to VolSite | |
| HET Code: | NQB |
|---|---|
| Formula: | C24H28N5O2 |
| Molecular weight: | 418.511 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.26 % |
| Polar Surface area: | 69.45 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -2.57242 | 1.56839 | 20.0238 |
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 |
| C1 | CG2 | VAL- 30 | 4.36 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 30 | 4.29 | 0 | Hydrophobic |
| N3 | O | VAL- 30 | 2.88 | 164.01 | H-Bond (Ligand Donor) |
| C9 | CG2 | VAL- 38 | 3.96 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 38 | 4.39 | 0 | Hydrophobic |
| C23 | CG2 | VAL- 38 | 4.41 | 0 | Hydrophobic |
| C25 | CG1 | VAL- 38 | 4.08 | 0 | Hydrophobic |
| C12 | CB | ALA- 51 | 4.2 | 0 | Hydrophobic |
| C23 | CB | ALA- 51 | 3.89 | 0 | Hydrophobic |
| DuAr | NZ | LYS- 53 | 3.88 | 22.98 | Pi/Cation |
| C23 | CB | LYS- 53 | 3.59 | 0 | Hydrophobic |
| C21 | CG | GLU- 71 | 3.93 | 0 | Hydrophobic |
| N32 | OE2 | GLU- 71 | 3.08 | 144.43 | H-Bond (Ligand Donor) |
| C21 | CB | LEU- 74 | 3.74 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 75 | 4.43 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 75 | 3.9 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 75 | 3.52 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 84 | 4.28 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 104 | 4.49 | 0 | Hydrophobic |
| C17 | CB | LEU- 104 | 4.23 | 0 | Hydrophobic |
| C18 | CG2 | THR- 106 | 3.66 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 108 | 4.14 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 167 | 4.02 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 167 | 3.86 | 0 | Hydrophobic |
| O24 | N | ASP- 168 | 2.83 | 147.43 | H-Bond (Protein Donor) |
| C21 | CE1 | PHE- 169 | 3.93 | 0 | Hydrophobic |
| C22 | CZ | PHE- 169 | 3.3 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 171 | 4.47 | 0 | Hydrophobic |
| O29 | O | HOH- 2002 | 2.71 | 148.57 | H-Bond (Protein Donor) |
