sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2005-10-14
| 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: | 27.403 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.101 | 492.750 |
| % Hydrophobic | % Polar |
|---|---|
| 45.89 | 54.11 |
| According to VolSite | |
| HET Code: | PQA |
|---|---|
| Formula: | C21H22FN4O2 |
| Molecular weight: | 381.423 g/mol |
| DrugBank ID: | DB08423 |
| Buried Surface Area: | 53 % |
| Polar Surface area: | 86.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -2.98025 | -0.952679 | 23.0424 |
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 |
| C27 | CB | VAL- 30 | 4.06 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 38 | 4.33 | 0 | Hydrophobic |
| C13 | CB | ALA- 51 | 3.89 | 0 | Hydrophobic |
| C9 | CD | LYS- 53 | 4.49 | 0 | Hydrophobic |
| C10 | CB | LYS- 53 | 3.94 | 0 | Hydrophobic |
| C12 | CB | LYS- 53 | 3.52 | 0 | Hydrophobic |
| F11 | CD2 | LEU- 75 | 3.44 | 0 | Hydrophobic |
| C10 | CB | LEU- 104 | 4.32 | 0 | Hydrophobic |
| F11 | CD1 | LEU- 104 | 3.52 | 0 | Hydrophobic |
| N1 | OG1 | THR- 106 | 2.91 | 143.14 | H-Bond (Ligand Donor) |
| C12 | CG2 | THR- 106 | 3.66 | 0 | Hydrophobic |
| N1 | O | HIS- 107 | 3.06 | 126.62 | H-Bond (Ligand Donor) |
| C28 | CD1 | LEU- 108 | 4.25 | 0 | Hydrophobic |
| O15 | N | MET- 109 | 2.85 | 176.7 | H-Bond (Protein Donor) |
| C16 | CB | MET- 109 | 4.2 | 0 | Hydrophobic |
| N25 | O | GLY- 110 | 3.29 | 128.28 | H-Bond (Ligand Donor) |
| C18 | CB | ASP- 112 | 4.15 | 0 | Hydrophobic |
| C17 | CB | ALA- 157 | 4.32 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 167 | 4.2 | 0 | Hydrophobic |
