sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2008-01-11
| 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: | 37.472 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.000 | 337.500 |
| % Hydrophobic | % Polar |
|---|---|
| 62.00 | 38.00 |
| According to VolSite | |
| HET Code: | 304 |
|---|---|
| Formula: | C17H22N4O2S |
| Molecular weight: | 346.447 g/mol |
| DrugBank ID: | DB06991 |
| Buried Surface Area: | 78.13 % |
| Polar Surface area: | 111.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -2.53592 | 36.9381 | 19.394 |
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 |
| C14 | CG1 | VAL- 30 | 4.29 | 0 | Hydrophobic |
| C13 | CE2 | TYR- 35 | 4 | 0 | Hydrophobic |
| S24 | CB | TYR- 35 | 4.4 | 0 | Hydrophobic |
| C16 | CZ | TYR- 35 | 3.49 | 0 | Hydrophobic |
| C12 | CB | ALA- 51 | 4 | 0 | Hydrophobic |
| C2 | CD | LYS- 53 | 3.8 | 0 | Hydrophobic |
| C12 | CB | LYS- 53 | 3.52 | 0 | Hydrophobic |
| N21 | OE2 | GLU- 71 | 2.79 | 162.35 | H-Bond (Ligand Donor) |
| C1 | CD1 | LEU- 75 | 3.48 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 84 | 4.25 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 104 | 4.41 | 0 | Hydrophobic |
| C2 | CB | LEU- 104 | 4.17 | 0 | Hydrophobic |
| C3 | CG2 | THR- 106 | 4.32 | 0 | Hydrophobic |
| C6 | CG2 | THR- 106 | 3.78 | 0 | Hydrophobic |
| N19 | OG1 | THR- 106 | 3 | 142.21 | H-Bond (Ligand Donor) |
| C13 | CB | MET- 109 | 4.07 | 0 | Hydrophobic |
| N18 | N | MET- 109 | 3 | 173.32 | H-Bond (Protein Donor) |
| N20 | O | MET- 109 | 2.79 | 132.3 | H-Bond (Ligand Donor) |
| C13 | CB | ASP- 112 | 3.92 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 167 | 4.44 | 0 | Hydrophobic |
| O22 | N | ASP- 168 | 2.72 | 164.89 | H-Bond (Protein Donor) |
