sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2010-01-16
| 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: | 26.400 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.332 | 813.375 |
| % Hydrophobic | % Polar |
|---|---|
| 56.85 | 43.15 |
| According to VolSite | |
| HET Code: | Z84 |
|---|---|
| Formula: | C26H30N6O2S |
| Molecular weight: | 490.620 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.92 % |
| Polar Surface area: | 122.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 19.0046 | -4.4132 | -18.3957 |
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 |
| CAP | CG2 | VAL- 38 | 4.21 | 0 | Hydrophobic |
| CAP | CB | ALA- 51 | 3.52 | 0 | Hydrophobic |
| CAQ | CB | LYS- 53 | 4.11 | 0 | Hydrophobic |
| CAA | CB | ARG- 67 | 4.13 | 0 | Hydrophobic |
| CAA | CG | ARG- 70 | 4.4 | 0 | Hydrophobic |
| CAJ | CG | ARG- 70 | 3.79 | 0 | Hydrophobic |
| NAV | OE1 | GLU- 71 | 3.18 | 140.61 | H-Bond (Ligand Donor) |
| NAW | OE1 | GLU- 71 | 2.65 | 169.59 | H-Bond (Ligand Donor) |
| CAJ | CB | GLU- 71 | 3.53 | 0 | Hydrophobic |
| CAK | CG | GLU- 71 | 4.26 | 0 | Hydrophobic |
| CAL | CG | GLU- 71 | 3.97 | 0 | Hydrophobic |
| CAC | CG | LEU- 74 | 4.33 | 0 | Hydrophobic |
| CAL | CD2 | LEU- 74 | 3.82 | 0 | Hydrophobic |
| CAC | CG | MET- 78 | 3.72 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 83 | 4.24 | 0 | Hydrophobic |
| CAB | CD1 | ILE- 141 | 4.15 | 0 | Hydrophobic |
| CAD | CG2 | ILE- 146 | 4.34 | 0 | Hydrophobic |
| CAB | CG2 | ILE- 166 | 3.89 | 0 | Hydrophobic |
| SAY | CD2 | LEU- 167 | 3.99 | 0 | Hydrophobic |
| CAB | CB | ASP- 168 | 4.47 | 0 | Hydrophobic |
| CAM | CB | ASP- 168 | 3.99 | 0 | Hydrophobic |
| OAE | N | ASP- 168 | 2.82 | 165.11 | H-Bond (Protein Donor) |
| SAY | CD2 | PHE- 169 | 3.29 | 0 | Hydrophobic |
