sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2011-06-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.500 | 8.540 | 8.550 | 0.020 | 8.550 | 4 |
| 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: | 40.284 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.491 | 617.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.93 | 36.07 |
| According to VolSite | |
| HET Code: | 52P |
|---|---|
| Formula: | C19H9Cl2F2N3OS |
| Molecular weight: | 436.262 g/mol |
| DrugBank ID: | DB07138 |
| Buried Surface Area: | 73.81 % |
| Polar Surface area: | 70.33 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -2.93186 | -1.76779 | 21.0543 |
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 |
| CL14 | CG1 | VAL- 30 | 3.8 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 30 | 3.54 | 0 | Hydrophobic |
| S6 | CG2 | VAL- 38 | 3.97 | 0 | Hydrophobic |
| F27 | CG2 | VAL- 38 | 3.85 | 0 | Hydrophobic |
| F27 | CB | ALA- 51 | 3.48 | 0 | Hydrophobic |
| S6 | CG | LYS- 53 | 4.21 | 0 | Hydrophobic |
| C26 | CB | LYS- 53 | 3.47 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 75 | 3.66 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 84 | 3.89 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 86 | 4.32 | 0 | Hydrophobic |
| F1 | CB | LEU- 104 | 3.41 | 0 | Hydrophobic |
| F1 | CB | THR- 106 | 3.4 | 0 | Hydrophobic |
| C26 | CG2 | THR- 106 | 3.94 | 0 | Hydrophobic |
| C28 | CG2 | THR- 106 | 3.41 | 0 | Hydrophobic |
| CL14 | CD1 | LEU- 108 | 3.66 | 0 | Hydrophobic |
| O21 | N | MET- 109 | 2.96 | 133.92 | H-Bond (Protein Donor) |
| N22 | N | MET- 109 | 3.49 | 169.77 | H-Bond (Protein Donor) |
| O21 | N | GLY- 110 | 2.71 | 177.65 | H-Bond (Protein Donor) |
| CL19 | CB | ASP- 112 | 3.64 | 0 | Hydrophobic |
| C17 | CB | ASP- 112 | 3.85 | 0 | Hydrophobic |
| CL19 | CB | ALA- 157 | 3.86 | 0 | Hydrophobic |
| S6 | CD2 | LEU- 167 | 4.31 | 0 | Hydrophobic |
| CL19 | CD1 | LEU- 167 | 3.45 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 171 | 3.96 | 0 | Hydrophobic |
