sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2011-05-16
| 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: | 30.888 |
|---|---|
| Number of residues: | 46 |
| Including | |
| Standard Amino Acids: | 46 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.483 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.92 | 49.08 |
| According to VolSite | |
| HET Code: | YIS |
|---|---|
| Formula: | C35H34ClN7O3S2 |
| Molecular weight: | 700.273 g/mol |
| DrugBank ID: | DB12138 |
| Buried Surface Area: | 67.48 % |
| Polar Surface area: | 180.2 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 4 |
| Rings: | 6 |
| Aromatic rings: | 6 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -1.03304 | 1.76083 | 17.9626 |
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 |
| C29 | CB | VAL- 30 | 3.84 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 38 | 4.09 | 0 | Hydrophobic |
| S19 | CG2 | VAL- 38 | 3.86 | 0 | Hydrophobic |
| C17 | CB | ALA- 51 | 3.82 | 0 | Hydrophobic |
| C15 | CB | LYS- 53 | 3.58 | 0 | Hydrophobic |
| C44 | CG | ARG- 67 | 4.41 | 0 | Hydrophobic |
| C43 | CD | ARG- 70 | 4.31 | 0 | Hydrophobic |
| N8 | OE2 | GLU- 71 | 2.88 | 143.04 | H-Bond (Ligand Donor) |
| N11 | OE2 | GLU- 71 | 2.8 | 142.81 | H-Bond (Ligand Donor) |
| C43 | CB | GLU- 71 | 3.64 | 0 | Hydrophobic |
| C41 | CG | GLU- 71 | 3.83 | 0 | Hydrophobic |
| C1 | CB | LEU- 74 | 4.5 | 0 | Hydrophobic |
| C42 | CD1 | LEU- 74 | 3.6 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 75 | 4.13 | 0 | Hydrophobic |
| C1 | CG | MET- 78 | 3.58 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 83 | 4.24 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 83 | 4.48 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 84 | 3.5 | 0 | Hydrophobic |
| C15 | CB | LEU- 104 | 3.59 | 0 | Hydrophobic |
| C16 | CG2 | THR- 106 | 3.53 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 108 | 4.28 | 0 | Hydrophobic |
| N24 | N | MET- 109 | 2.89 | 159.07 | H-Bond (Protein Donor) |
| N25 | N | MET- 109 | 3.16 | 146.32 | H-Bond (Protein Donor) |
| N25 | N | GLY- 110 | 3.07 | 168.82 | H-Bond (Protein Donor) |
| C31 | CB | ASP- 112 | 4.44 | 0 | Hydrophobic |
| C34 | CB | ASP- 112 | 3.73 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 146 | 4.43 | 0 | Hydrophobic |
| S33 | CB | ALA- 157 | 3.77 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 166 | 4.06 | 0 | Hydrophobic |
| S19 | CD2 | LEU- 167 | 4.29 | 0 | Hydrophobic |
| S33 | CD2 | LEU- 167 | 4.01 | 0 | Hydrophobic |
| C35 | CD1 | LEU- 167 | 3.83 | 0 | Hydrophobic |
| O10 | N | ASP- 168 | 3.05 | 175.93 | H-Bond (Protein Donor) |
| C48 | CB | ASP- 168 | 3.92 | 0 | Hydrophobic |
| S19 | CD1 | PHE- 169 | 3.98 | 0 | Hydrophobic |
| C35 | CD1 | PHE- 169 | 3.44 | 0 | Hydrophobic |
