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
2013-06-17
| 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: | 44.429 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.461 | 661.500 |
| % Hydrophobic | % Polar |
|---|---|
| 45.92 | 54.08 |
| According to VolSite | |
| HET Code: | F46 |
|---|---|
| Formula: | C33H31FN3O5 |
| Molecular weight: | 568.615 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.87 % |
| Polar Surface area: | 90.33 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 6 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -2.56555 | 0.489595 | -21.6816 |
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 |
| CAQ | CG1 | VAL- 30 | 4.13 | 0 | Hydrophobic |
| CAT | CB | VAL- 30 | 4.39 | 0 | Hydrophobic |
| CBI | CB | VAL- 30 | 3.97 | 0 | Hydrophobic |
| CBG | CG2 | VAL- 38 | 4.5 | 0 | Hydrophobic |
| CAI | CG2 | VAL- 38 | 4.42 | 0 | Hydrophobic |
| CAR | CB | ALA- 40 | 4.44 | 0 | Hydrophobic |
| CAN | CB | ALA- 51 | 3.54 | 0 | Hydrophobic |
| CAO | CD | LYS- 53 | 4.28 | 0 | Hydrophobic |
| CBH | CD | LYS- 53 | 3.79 | 0 | Hydrophobic |
| CAK | CB | LYS- 53 | 3.67 | 0 | Hydrophobic |
| NAY | OE1 | GLU- 71 | 2.8 | 176.19 | H-Bond (Ligand Donor) |
| CAE | CG | GLU- 71 | 3.43 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 74 | 3.75 | 0 | Hydrophobic |
| FAC | CD2 | LEU- 75 | 4.11 | 0 | Hydrophobic |
| CBH | CD1 | LEU- 75 | 4.2 | 0 | Hydrophobic |
| CAH | CG | LEU- 75 | 3.89 | 0 | Hydrophobic |
| CAH | CG2 | ILE- 84 | 4.32 | 0 | Hydrophobic |
| CAJ | CD1 | ILE- 84 | 4.2 | 0 | Hydrophobic |
| FAC | CB | LEU- 104 | 3.42 | 0 | Hydrophobic |
| CBH | CG2 | THR- 106 | 4.07 | 0 | Hydrophobic |
| CAK | CG2 | THR- 106 | 3.64 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 108 | 3.68 | 0 | Hydrophobic |
| CAR | CD2 | LEU- 108 | 3.9 | 0 | Hydrophobic |
| OAB | N | MET- 109 | 2.67 | 142.47 | H-Bond (Protein Donor) |
| OAB | N | GLY- 110 | 3.01 | 161.02 | H-Bond (Protein Donor) |
| CAX | CB | ASP- 112 | 3.78 | 0 | Hydrophobic |
| CBN | CB | ALA- 157 | 4.46 | 0 | Hydrophobic |
| CBG | CG | LEU- 167 | 4 | 0 | Hydrophobic |
| CAO | CG | LEU- 167 | 4.37 | 0 | Hydrophobic |
| CAP | CD2 | LEU- 167 | 3.75 | 0 | Hydrophobic |
| OAA | N | ASP- 168 | 2.97 | 158.14 | H-Bond (Protein Donor) |
| CAG | CB | ASP- 168 | 3.62 | 0 | Hydrophobic |
| NAZ | O | PHE- 169 | 3.46 | 156.85 | H-Bond (Ligand Donor) |
| CAG | CB | PHE- 169 | 3.9 | 0 | Hydrophobic |
| CAO | CB | PHE- 169 | 3.46 | 0 | Hydrophobic |
| CAP | CD2 | LEU- 171 | 4.19 | 0 | Hydrophobic |
| CBM | CG | LEU- 171 | 4.2 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 171 | 3.56 | 0 | Hydrophobic |
| CAX | CD1 | LEU- 171 | 3.77 | 0 | Hydrophobic |
