sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2005-10-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.700 | 6.700 | 6.700 | 0.000 | 6.700 | 1 |
| 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: | 28.639 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.964 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 64.71 | 35.29 |
| According to VolSite | |
| HET Code: | PQB |
|---|---|
| Formula: | C19H18FN3O4 |
| Molecular weight: | 371.362 g/mol |
| DrugBank ID: | DB08424 |
| Buried Surface Area: | 62.3 % |
| Polar Surface area: | 110.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -3.31078 | -0.939333 | 22.6173 |
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 |
| C26 | CG2 | ILE- 30 | 3.75 | 0 | Hydrophobic |
| C28 | CD1 | ILE- 30 | 3.42 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 30 | 3.78 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 38 | 4.14 | 0 | Hydrophobic |
| C8 | CB | ALA- 51 | 3.91 | 0 | Hydrophobic |
| C9 | CB | LYS- 53 | 3.57 | 0 | Hydrophobic |
| F11 | CD1 | LEU- 75 | 3.56 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 84 | 3.64 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 84 | 3.41 | 0 | Hydrophobic |
| F11 | CD1 | LEU- 104 | 3.26 | 0 | Hydrophobic |
| C10 | CB | LEU- 104 | 4.2 | 0 | Hydrophobic |
| N1 | OG1 | THR- 106 | 2.91 | 143.35 | H-Bond (Ligand Donor) |
| C10 | CG2 | THR- 106 | 3.81 | 0 | Hydrophobic |
| N1 | O | HIS- 107 | 3.15 | 135.86 | H-Bond (Ligand Donor) |
| C22 | CD1 | LEU- 108 | 4.29 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 108 | 4.17 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 108 | 4.07 | 0 | Hydrophobic |
| O15 | N | MET- 109 | 2.89 | 141.58 | H-Bond (Protein Donor) |
| C16 | CB | MET- 109 | 4.07 | 0 | Hydrophobic |
| C17 | CB | ALA- 157 | 4.17 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 167 | 4.21 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 171 | 4.09 | 0 | Hydrophobic |
