sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2003-03-25
| 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: | 41.124 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.220 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 58.33 | 41.67 |
| According to VolSite | |
| HET Code: | 094 |
|---|---|
| Formula: | C24H19Cl2F2N4OS |
| Molecular weight: | 520.402 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.77 % |
| Polar Surface area: | 87.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 44.5069 | 32.6867 | 31.7298 |
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 |
| CL2 | CG1 | VAL- 30 | 3.83 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 30 | 4.38 | 0 | Hydrophobic |
| S1 | CG2 | VAL- 38 | 4.24 | 0 | Hydrophobic |
| F2 | CG1 | VAL- 38 | 3.52 | 0 | Hydrophobic |
| CL2 | CB | ALA- 51 | 4.42 | 0 | Hydrophobic |
| F2 | CB | ALA- 51 | 3.68 | 0 | Hydrophobic |
| S1 | CD | LYS- 53 | 4.14 | 0 | Hydrophobic |
| C4 | CD | LYS- 53 | 3.96 | 0 | Hydrophobic |
| C23 | CB | LYS- 53 | 3.6 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 75 | 4.1 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 84 | 3.58 | 0 | Hydrophobic |
| F1 | CD1 | LEU- 86 | 3.59 | 0 | Hydrophobic |
| F1 | CB | LEU- 104 | 3.23 | 0 | Hydrophobic |
| F1 | CB | THR- 106 | 3.63 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.47 | 0 | Hydrophobic |
| N2 | O | HIS- 107 | 2.91 | 127.75 | H-Bond (Ligand Donor) |
| CL2 | CD1 | LEU- 108 | 3.41 | 0 | Hydrophobic |
| O1 | N | MET- 109 | 2.58 | 148.23 | H-Bond (Protein Donor) |
| O1 | N | GLY- 110 | 3.12 | 158.27 | H-Bond (Protein Donor) |
| CL1 | CB | ASP- 112 | 4.19 | 0 | Hydrophobic |
| C14 | CB | ASP- 112 | 4.26 | 0 | Hydrophobic |
| CL1 | CB | ALA- 157 | 3.42 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 167 | 3.49 | 0 | Hydrophobic |
