sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2012-04-02
| 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: | 46.446 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.318 | 330.750 |
| % Hydrophobic | % Polar |
|---|---|
| 67.35 | 32.65 |
| According to VolSite | |
| HET Code: | IRG |
|---|---|
| Formula: | C17H16N4 |
| Molecular weight: | 276.336 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.78 % |
| Polar Surface area: | 63.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 23.5044 | -16.1032 | -9.16524 |
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 |
| CAK | CB | PRO- 191 | 3.67 | 0 | Hydrophobic |
| CAU | CB | GLU- 192 | 3.96 | 0 | Hydrophobic |
| CAC | CB | LEU- 195 | 4.13 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 195 | 3.78 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 197 | 3.96 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TRP- 197 | 3.79 | 0 | Aromatic Face/Face |
| CAP | CB | TRP- 197 | 3.61 | 0 | Hydrophobic |
| CAJ | CD2 | LEU- 246 | 3.9 | 0 | Hydrophobic |
| CAH | CD1 | LEU- 246 | 3.56 | 0 | Hydrophobic |
| CAO | CB | LYS- 249 | 3.98 | 0 | Hydrophobic |
| CAJ | CD1 | ILE- 250 | 4.36 | 0 | Hydrophobic |
| CAF | CG2 | ILE- 250 | 4.16 | 0 | Hydrophobic |
| CAP | CG2 | ILE- 250 | 4.08 | 0 | Hydrophobic |
| CAB | CB | SER- 252 | 3.54 | 0 | Hydrophobic |
| CAC | CB | ALA- 255 | 3.73 | 0 | Hydrophobic |
| CAJ | CG | LEU- 291 | 4.21 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 291 | 4.21 | 0 | Hydrophobic |
| NAA | OD1 | ASP- 294 | 2.93 | 176.4 | H-Bond (Ligand Donor) |
| N3 | O | HOH- 537 | 3.1 | 147.41 | H-Bond (Ligand Donor) |
| NAN | O | HOH- 540 | 2.7 | 145.1 | H-Bond (Ligand Donor) |
