sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2009-11-17
| 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: | 21.151 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.223 | 1235.250 |
| % Hydrophobic | % Polar |
|---|---|
| 51.64 | 48.36 |
| According to VolSite | |
| HET Code: | KQ7 |
|---|---|
| Formula: | C30H38N7O3 |
| Molecular weight: | 544.668 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.38 % |
| Polar Surface area: | 112.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 20.2925 | 11.8999 | 28.9051 |
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 |
| C28 | CG2 | VAL- 30 | 4.04 | 0 | Hydrophobic |
| C33 | CG2 | VAL- 30 | 4.35 | 0 | Hydrophobic |
| C27 | CG1 | VAL- 38 | 3.76 | 0 | Hydrophobic |
| C22 | CB | ALA- 51 | 3.67 | 0 | Hydrophobic |
| C26 | CB | ALA- 51 | 3.59 | 0 | Hydrophobic |
| C17 | CD | LYS- 53 | 4.26 | 0 | Hydrophobic |
| C22 | CB | LYS- 53 | 3.69 | 0 | Hydrophobic |
| C10 | CG | GLU- 71 | 3.91 | 0 | Hydrophobic |
| N15 | OE2 | GLU- 71 | 2.94 | 151.31 | H-Bond (Ligand Donor) |
| C11 | CD2 | LEU- 75 | 4.12 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 75 | 3.54 | 0 | Hydrophobic |
| C3 | CE | MET- 78 | 4.02 | 0 | Hydrophobic |
| C4 | SD | MET- 78 | 3.75 | 0 | Hydrophobic |
| C6 | SD | MET- 78 | 4.07 | 0 | Hydrophobic |
| C12 | CE | MET- 78 | 4.46 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 83 | 3.67 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 84 | 4.35 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 84 | 3.92 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 104 | 4.21 | 0 | Hydrophobic |
| C18 | CB | LEU- 104 | 3.83 | 0 | Hydrophobic |
| C21 | CG2 | THR- 106 | 4.1 | 0 | Hydrophobic |
| C19 | CG2 | THR- 106 | 3.4 | 0 | Hydrophobic |
| N23 | OG1 | THR- 106 | 3.02 | 137.85 | H-Bond (Ligand Donor) |
| C33 | CD1 | LEU- 108 | 3.92 | 0 | Hydrophobic |
| N30 | N | MET- 109 | 2.95 | 159.98 | H-Bond (Protein Donor) |
| N32 | O | MET- 109 | 2.86 | 152.18 | H-Bond (Ligand Donor) |
| C36 | CB | MET- 109 | 3.91 | 0 | Hydrophobic |
| N39 | O | GLY- 110 | 2.9 | 136.91 | H-Bond (Ligand Donor) |
| C37 | CB | ASP- 112 | 3.97 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 141 | 4.34 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 141 | 3.86 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 146 | 3.67 | 0 | Hydrophobic |
| C6 | CB | HIS- 148 | 4.31 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 166 | 3.88 | 0 | Hydrophobic |
| O14 | N | ASP- 168 | 3.02 | 174.83 | H-Bond (Protein Donor) |
| C11 | CB | ASP- 168 | 3.71 | 0 | Hydrophobic |
| C26 | CE1 | PHE- 169 | 3.49 | 0 | Hydrophobic |
| C37 | CZ | PHE- 169 | 3.43 | 0 | Hydrophobic |
| O25 | O | HOH- 419 | 2.79 | 139.61 | H-Bond (Protein Donor) |
