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
2009-09-02
| 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: | 21.519 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.613 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.64 | 36.36 |
| According to VolSite | |
| HET Code: | DF3 |
|---|---|
| Formula: | C28H24F3N3O4S |
| Molecular weight: | 555.568 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.39 % |
| Polar Surface area: | 106.89 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 20.9654 | 1.09279 | -22.4511 |
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 |
| CBG | CB | VAL- 30 | 3.87 | 0 | Hydrophobic |
| CBH | CG2 | VAL- 30 | 3.6 | 0 | Hydrophobic |
| CAS | CB | VAL- 30 | 3.42 | 0 | Hydrophobic |
| CAI | CG1 | VAL- 38 | 3.68 | 0 | Hydrophobic |
| CAK | CB | ALA- 51 | 4.44 | 0 | Hydrophobic |
| CAV | CB | ALA- 51 | 3.56 | 0 | Hydrophobic |
| CAI | CB | ALA- 51 | 3.58 | 0 | Hydrophobic |
| CAP | CD | LYS- 53 | 4.48 | 0 | Hydrophobic |
| CAF | CB | LYS- 53 | 3.64 | 0 | Hydrophobic |
| FAD | CD1 | LEU- 75 | 3.58 | 0 | Hydrophobic |
| SBA | CD1 | ILE- 84 | 4 | 0 | Hydrophobic |
| FAD | CD1 | ILE- 84 | 3.53 | 0 | Hydrophobic |
| CAP | CD1 | ILE- 84 | 4 | 0 | Hydrophobic |
| FAC | CD2 | LEU- 86 | 4.35 | 0 | Hydrophobic |
| FAE | CD2 | LEU- 86 | 3.83 | 0 | Hydrophobic |
| FAC | CD1 | LEU- 104 | 3.29 | 0 | Hydrophobic |
| CAJ | CB | LEU- 104 | 4.1 | 0 | Hydrophobic |
| CBM | CB | LEU- 104 | 4.4 | 0 | Hydrophobic |
| FAE | CB | THR- 106 | 3.67 | 0 | Hydrophobic |
| CAV | CG2 | THR- 106 | 3.46 | 0 | Hydrophobic |
| CAF | CG2 | THR- 106 | 3.41 | 0 | Hydrophobic |
| CBF | CG2 | THR- 106 | 3.75 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 108 | 3.31 | 0 | Hydrophobic |
| OAA | N | MET- 109 | 2.59 | 166.7 | H-Bond (Protein Donor) |
| SBA | CG | MET- 109 | 3.83 | 0 | Hydrophobic |
| OAA | N | GLY- 110 | 3.08 | 157.54 | H-Bond (Protein Donor) |
| CAH | CB | ASP- 112 | 4.27 | 0 | Hydrophobic |
| SBA | CB | ALA- 157 | 3.84 | 0 | Hydrophobic |
| CAM | CB | ALA- 157 | 4.05 | 0 | Hydrophobic |
| CAU | CD1 | LEU- 167 | 3.84 | 0 | Hydrophobic |
| SBA | CD2 | LEU- 167 | 4.45 | 0 | Hydrophobic |
| CBK | CD1 | LEU- 167 | 3.67 | 0 | Hydrophobic |
| CAN | CB | LEU- 171 | 3.78 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 171 | 3.88 | 0 | Hydrophobic |
| CAU | CB | LEU- 171 | 4.14 | 0 | Hydrophobic |
| CBH | CD2 | LEU- 171 | 4.49 | 0 | Hydrophobic |
