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
2003-03-24
| 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: | 40.408 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.230 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 53.16 | 46.84 |
| According to VolSite | |
| HET Code: | 084 |
|---|---|
| Formula: | C28H30F3N6 |
| Molecular weight: | 507.573 g/mol |
| DrugBank ID: | DB01761 |
| Buried Surface Area: | 57.49 % |
| Polar Surface area: | 72.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 45.0504 | 33.4719 | 31.7715 |
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 |
| C50 | CB | VAL- 30 | 4.16 | 0 | Hydrophobic |
| C49 | CG2 | VAL- 30 | 4.33 | 0 | Hydrophobic |
| C17 | CZ | TYR- 35 | 3.76 | 0 | Hydrophobic |
| C31 | CG1 | VAL- 38 | 4.24 | 0 | Hydrophobic |
| C32 | CG2 | VAL- 38 | 3.56 | 0 | Hydrophobic |
| C37 | CB | ALA- 51 | 4.04 | 0 | Hydrophobic |
| C32 | CB | ALA- 51 | 3.67 | 0 | Hydrophobic |
| F45 | CD | LYS- 53 | 4.31 | 0 | Hydrophobic |
| C28 | CD | LYS- 53 | 4.29 | 0 | Hydrophobic |
| C31 | CB | LYS- 53 | 3.52 | 0 | Hydrophobic |
| F47 | CD2 | LEU- 75 | 3.58 | 0 | Hydrophobic |
| F45 | CD1 | LEU- 75 | 3.47 | 0 | Hydrophobic |
| F47 | CG1 | ILE- 84 | 3.58 | 0 | Hydrophobic |
| F46 | CD1 | LEU- 86 | 4.2 | 0 | Hydrophobic |
| C30 | CB | LEU- 104 | 4.39 | 0 | Hydrophobic |
| F45 | CD1 | LEU- 104 | 3.98 | 0 | Hydrophobic |
| F46 | CB | LEU- 104 | 3.52 | 0 | Hydrophobic |
| C37 | CG2 | THR- 106 | 3.85 | 0 | Hydrophobic |
| F46 | CB | THR- 106 | 4.4 | 0 | Hydrophobic |
| C30 | CG2 | THR- 106 | 3.54 | 0 | Hydrophobic |
| C50 | CD1 | LEU- 108 | 4.18 | 0 | Hydrophobic |
| N39 | N | MET- 109 | 2.76 | 164.29 | H-Bond (Protein Donor) |
| C37 | CG | MET- 109 | 4.47 | 0 | Hydrophobic |
| C60 | CB | MET- 109 | 4.36 | 0 | Hydrophobic |
| C58 | CB | ASP- 112 | 4.3 | 0 | Hydrophobic |
| C37 | CD2 | LEU- 167 | 4.06 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 167 | 4.17 | 0 | Hydrophobic |
| N15 | OD2 | ASP- 168 | 3.72 | 0 | Ionic (Ligand Cationic) |
| N15 | OD1 | ASP- 168 | 3.32 | 0 | Ionic (Ligand Cationic) |
| N15 | OD1 | ASP- 168 | 3.32 | 143.1 | H-Bond (Ligand Donor) |
