sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2009-06-03
| 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: | 43.073 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.344 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 70.59 | 29.41 |
| According to VolSite | |
| HET Code: | P36 |
|---|---|
| Formula: | C19H16BrNO2 |
| Molecular weight: | 370.240 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.79 % |
| Polar Surface area: | 29.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 35.2966 | 38.3252 | 22.0551 |
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 | CB | VAL- 30 | 3.74 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 38 | 4.14 | 0 | Hydrophobic |
| C16 | CB | ALA- 51 | 4.43 | 0 | Hydrophobic |
| C22 | CB | ALA- 51 | 3.9 | 0 | Hydrophobic |
| BR23 | CB | ALA- 51 | 3.78 | 0 | Hydrophobic |
| C22 | CB | LYS- 53 | 3.75 | 0 | Hydrophobic |
| C21 | CB | LYS- 53 | 3.71 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 75 | 4.1 | 0 | Hydrophobic |
| BR23 | CD1 | ILE- 84 | 3.91 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 84 | 4 | 0 | Hydrophobic |
| C20 | CB | LEU- 104 | 3.67 | 0 | Hydrophobic |
| BR23 | CG2 | THR- 106 | 3.63 | 0 | Hydrophobic |
| C21 | CG2 | THR- 106 | 3.61 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 108 | 3.95 | 0 | Hydrophobic |
| O14 | N | MET- 109 | 3.21 | 132.77 | H-Bond (Protein Donor) |
| BR23 | CG | MET- 109 | 4.25 | 0 | Hydrophobic |
| O14 | N | GLY- 110 | 3.01 | 170.19 | H-Bond (Protein Donor) |
| C7 | CB | ALA- 157 | 4.38 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 167 | 3.88 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 171 | 4.3 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 171 | 3.59 | 0 | Hydrophobic |
