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
2011-11-30
| 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: | 18.813 |
|---|---|
| Number of residues: | 45 |
| Including | |
| Standard Amino Acids: | 44 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.531 | 735.750 |
| % Hydrophobic | % Polar |
|---|---|
| 45.41 | 54.59 |
| According to VolSite | |
| HET Code: | 06F |
|---|---|
| Formula: | C32H35N5O2 |
| Molecular weight: | 521.653 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.67 % |
| Polar Surface area: | 88.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 18.0474 | -3.07959 | -19.3658 |
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 |
| CAI | CG1 | VAL- 38 | 3.96 | 0 | Hydrophobic |
| CBE | CG2 | VAL- 38 | 4.17 | 0 | Hydrophobic |
| CBF | CG1 | VAL- 38 | 4.39 | 0 | Hydrophobic |
| CAI | CB | ALA- 51 | 3.7 | 0 | Hydrophobic |
| CAL | CB | ALA- 51 | 3.49 | 0 | Hydrophobic |
| CAG | CB | LYS- 53 | 3.58 | 0 | Hydrophobic |
| CAA | CG | ARG- 67 | 3.29 | 0 | Hydrophobic |
| CAK | CD | ARG- 70 | 4.07 | 0 | Hydrophobic |
| NAX | OE1 | GLU- 71 | 2.6 | 154.83 | H-Bond (Ligand Donor) |
| NAY | OE1 | GLU- 71 | 2.75 | 145.08 | H-Bond (Ligand Donor) |
| CBG | CG | GLU- 71 | 3.9 | 0 | Hydrophobic |
| CAK | CB | GLU- 71 | 3.54 | 0 | Hydrophobic |
| CAN | CD1 | LEU- 74 | 3.43 | 0 | Hydrophobic |
| CAH | CD1 | LEU- 75 | 4.12 | 0 | Hydrophobic |
| CAC | CG | MET- 78 | 3.68 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 83 | 4.05 | 0 | Hydrophobic |
| CAG | CG2 | THR- 106 | 3.61 | 0 | Hydrophobic |
| CBK | CD1 | LEU- 108 | 4.07 | 0 | Hydrophobic |
| CAS | CD1 | LEU- 108 | 3.78 | 0 | Hydrophobic |
| OAE | N | MET- 109 | 2.69 | 151.92 | H-Bond (Protein Donor) |
| CAB | CD1 | ILE- 141 | 4.31 | 0 | Hydrophobic |
| CAD | CG2 | ILE- 146 | 4.39 | 0 | Hydrophobic |
| CAU | CB | ALA- 157 | 4.22 | 0 | Hydrophobic |
| CBK | CB | ALA- 157 | 4.2 | 0 | Hydrophobic |
| CAB | CG2 | ILE- 166 | 4.1 | 0 | Hydrophobic |
| CAL | CG | LEU- 167 | 4.37 | 0 | Hydrophobic |
| CAP | CD2 | LEU- 167 | 4.31 | 0 | Hydrophobic |
| CBF | CD2 | LEU- 167 | 4.16 | 0 | Hydrophobic |
| OAF | N | ASP- 168 | 2.89 | 171.03 | H-Bond (Protein Donor) |
| CAM | CB | ASP- 168 | 3.73 | 0 | Hydrophobic |
| CAV | CE1 | PHE- 169 | 3.59 | 0 | Hydrophobic |
