sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.210 Å
X-ray
2010-08-10
| 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: | 38.266 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.011 | 428.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.54 | 46.46 |
| According to VolSite | |
| HET Code: | OCG |
|---|---|
| Formula: | C21H18N6O3 |
| Molecular weight: | 402.406 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.89 % |
| Polar Surface area: | 128.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 35.6689 | -1.98467 | 22.4514 |
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 |
| C30 | CG1 | VAL- 30 | 4.05 | 0 | Hydrophobic |
| C24 | CB | ALA- 51 | 3.95 | 0 | Hydrophobic |
| C24 | CB | LYS- 53 | 3.55 | 0 | Hydrophobic |
| C12 | CD | LYS- 53 | 3.68 | 0 | Hydrophobic |
| N18 | OE1 | GLU- 71 | 2.81 | 154.76 | H-Bond (Ligand Donor) |
| C13 | CD1 | LEU- 75 | 3.86 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 84 | 4.35 | 0 | Hydrophobic |
| C12 | CB | LEU- 104 | 4.03 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 104 | 4.34 | 0 | Hydrophobic |
| N9 | OG1 | THR- 106 | 3.03 | 149.98 | H-Bond (Ligand Donor) |
| C11 | CG2 | THR- 106 | 3.45 | 0 | Hydrophobic |
| C11 | CG2 | THR- 106 | 3.45 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 108 | 3.73 | 0 | Hydrophobic |
| N2 | N | MET- 109 | 3.04 | 170.04 | H-Bond (Protein Donor) |
| C25 | CB | MET- 109 | 4.06 | 0 | Hydrophobic |
| C27 | CB | ASP- 112 | 4.12 | 0 | Hydrophobic |
| C26 | CB | ALA- 157 | 3.99 | 0 | Hydrophobic |
| O8 | O | HOH- 407 | 3.08 | 179.96 | H-Bond (Protein Donor) |
