sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2009-02-21
| Name: | Mitogen-activated protein kinase 11 |
|---|---|
| ID: | MK11_HUMAN |
| AC: | Q15759 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.24 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.315 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.224 | 762.750 |
| % Hydrophobic | % Polar |
|---|---|
| 54.42 | 45.58 |
| According to VolSite | |
| HET Code: | B45 |
|---|---|
| Formula: | C28H28Cl3FN3O |
| Molecular weight: | 547.899 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.44 % |
| Polar Surface area: | 36.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 26.2704 | -8.54047 | 36.0693 |
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 |
| C1 | CG1 | VAL- 30 | 3.62 | 0 | Hydrophobic |
| CL8 | CG2 | VAL- 30 | 3.57 | 0 | Hydrophobic |
| C36 | CB | ALA- 34 | 4.12 | 0 | Hydrophobic |
| C33 | CD2 | TYR- 35 | 4.49 | 0 | Hydrophobic |
| C36 | CE1 | TYR- 35 | 3.76 | 0 | Hydrophobic |
| C28 | CE2 | TYR- 35 | 3.96 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 38 | 4.45 | 0 | Hydrophobic |
| CL8 | CG1 | VAL- 38 | 3.53 | 0 | Hydrophobic |
| CL26 | CG1 | VAL- 38 | 3.66 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 38 | 4.03 | 0 | Hydrophobic |
| C33 | CG2 | VAL- 38 | 3.59 | 0 | Hydrophobic |
| C13 | CB | ALA- 51 | 4.37 | 0 | Hydrophobic |
| CL8 | CB | ALA- 51 | 3.68 | 0 | Hydrophobic |
| CL26 | CB | ALA- 51 | 3.56 | 0 | Hydrophobic |
| C20 | CD | LYS- 53 | 4.47 | 0 | Hydrophobic |
| C23 | CD | LYS- 53 | 4.2 | 0 | Hydrophobic |
| CL26 | CB | LYS- 53 | 3.55 | 0 | Hydrophobic |
| C24 | CB | LYS- 53 | 3.62 | 0 | Hydrophobic |
| F27 | CD1 | LEU- 75 | 3.94 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 84 | 4.12 | 0 | Hydrophobic |
| F27 | CD2 | LEU- 86 | 3.97 | 0 | Hydrophobic |
| F27 | CB | LEU- 104 | 3.59 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.75 | 0 | Hydrophobic |
| C23 | CG2 | THR- 106 | 3.62 | 0 | Hydrophobic |
| CL8 | CD1 | LEU- 108 | 3.84 | 0 | Hydrophobic |
| O15 | N | MET- 109 | 2.67 | 143.39 | H-Bond (Protein Donor) |
| O15 | N | GLY- 110 | 3.15 | 158.55 | H-Bond (Protein Donor) |
| CL7 | CB | ASP- 112 | 4.34 | 0 | Hydrophobic |
| CL7 | CB | ALA- 157 | 3.63 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 167 | 4.11 | 0 | Hydrophobic |
| CL7 | CD1 | LEU- 167 | 3.65 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 167 | 3.91 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 167 | 3.71 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 167 | 3.78 | 0 | Hydrophobic |
