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
2008-12-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.890 | 8.890 | 8.890 | 0.000 | 8.890 | 2 |
| 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: | 38.455 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.229 | 1120.500 |
| % Hydrophobic | % Polar |
|---|---|
| 41.87 | 58.13 |
| According to VolSite | |
| HET Code: | FLW |
|---|---|
| Formula: | C19H20F2N4O4 |
| Molecular weight: | 406.383 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.96 % |
| Polar Surface area: | 107.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 21.6022 | 10.3208 | 31.5826 |
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 |
| C21 | CG1 | VAL- 30 | 3.69 | 0 | Hydrophobic |
| F28 | CG1 | VAL- 38 | 3.59 | 0 | Hydrophobic |
| C5 | CB | ALA- 51 | 3.78 | 0 | Hydrophobic |
| F28 | CB | ALA- 51 | 3.62 | 0 | Hydrophobic |
| F28 | CB | LYS- 53 | 3.37 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 75 | 3.74 | 0 | Hydrophobic |
| C17 | CD1 | ILE- 84 | 3.35 | 0 | Hydrophobic |
| F27 | CD1 | LEU- 86 | 3.29 | 0 | Hydrophobic |
| F27 | CB | LEU- 104 | 3.25 | 0 | Hydrophobic |
| F27 | CB | THR- 106 | 3.64 | 0 | Hydrophobic |
| C14 | CG2 | THR- 106 | 3.4 | 0 | Hydrophobic |
| N1 | N | MET- 109 | 2.97 | 164.02 | H-Bond (Protein Donor) |
| N18 | O | MET- 109 | 2.7 | 153.82 | H-Bond (Ligand Donor) |
| C23 | CB | MET- 109 | 4.4 | 0 | Hydrophobic |
| C24 | CB | ASP- 112 | 3.96 | 0 | Hydrophobic |
| C24 | CB | ALA- 157 | 3.76 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 167 | 3.99 | 0 | Hydrophobic |
| O26 | O | HOH- 1002 | 2.95 | 179.96 | H-Bond (Protein Donor) |
| O25 | O | HOH- 2114 | 3.09 | 128.69 | H-Bond (Ligand Donor) |
