sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2011-04-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.710 | 6.710 | 6.710 | 0.000 | 6.710 | 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: | 27.376 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.378 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 58.28 | 41.72 |
| According to VolSite | |
| HET Code: | 29A |
|---|---|
| Formula: | C21H18ClF2N3O4 |
| Molecular weight: | 449.835 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.19 % |
| Polar Surface area: | 91.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 35.6974 | 38.4112 | 23.0949 |
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 |
| C19 | CB | VAL- 30 | 4.25 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 30 | 4.22 | 0 | Hydrophobic |
| C30 | CB | VAL- 30 | 4.08 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 38 | 4.24 | 0 | Hydrophobic |
| F21 | CG1 | VAL- 38 | 3.95 | 0 | Hydrophobic |
| CL23 | CB | ALA- 51 | 3.77 | 0 | Hydrophobic |
| F21 | CB | ALA- 51 | 3.26 | 0 | Hydrophobic |
| C6 | CD | LYS- 53 | 4.27 | 0 | Hydrophobic |
| C2 | CB | LYS- 53 | 3.54 | 0 | Hydrophobic |
| F22 | CD1 | LEU- 75 | 3.67 | 0 | Hydrophobic |
| CL23 | CD1 | ILE- 84 | 3.96 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 84 | 3.61 | 0 | Hydrophobic |
| F22 | CG | LEU- 86 | 4.47 | 0 | Hydrophobic |
| F22 | CG | LEU- 104 | 4.24 | 0 | Hydrophobic |
| C4 | CB | LEU- 104 | 3.76 | 0 | Hydrophobic |
| F22 | CB | THR- 106 | 4.19 | 0 | Hydrophobic |
| CL23 | CG2 | THR- 106 | 3.55 | 0 | Hydrophobic |
| C2 | CG2 | THR- 106 | 3.62 | 0 | Hydrophobic |
| C3 | CG2 | THR- 106 | 3.63 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 108 | 4.23 | 0 | Hydrophobic |
| CL23 | CG | MET- 109 | 3.99 | 0 | Hydrophobic |
| O24 | N | MET- 109 | 2.94 | 143.96 | H-Bond (Protein Donor) |
| O24 | N | GLY- 110 | 2.84 | 169.92 | H-Bond (Protein Donor) |
| C25 | CB | ASP- 112 | 3.83 | 0 | Hydrophobic |
