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
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 |
|---|---|
| B | 100 % |
| B-Factor: | 34.123 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.856 | 1775.250 |
| % Hydrophobic | % Polar |
|---|---|
| 53.42 | 46.58 |
| According to VolSite | |
| HET Code: | B45 |
|---|---|
| Formula: | C28H28Cl3FN3O |
| Molecular weight: | 547.899 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.83 % |
| 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 |
|---|---|---|
| 12.4417 | 44.5603 | -6.13158 |
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 |
| CL8 | CG2 | VAL- 30 | 3.71 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 30 | 3.28 | 0 | Hydrophobic |
| C36 | CB | ALA- 34 | 4.27 | 0 | Hydrophobic |
| C36 | CE1 | TYR- 35 | 3.7 | 0 | Hydrophobic |
| C28 | CE2 | TYR- 35 | 3.3 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 38 | 4.49 | 0 | Hydrophobic |
| CL8 | CG1 | VAL- 38 | 3.83 | 0 | Hydrophobic |
| CL26 | CG1 | VAL- 38 | 3.42 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 38 | 4.04 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 38 | 4.43 | 0 | Hydrophobic |
| C33 | CG2 | VAL- 38 | 3.81 | 0 | Hydrophobic |
| C13 | CB | ALA- 51 | 4.33 | 0 | Hydrophobic |
| CL8 | CB | ALA- 51 | 3.6 | 0 | Hydrophobic |
| CL26 | CB | ALA- 51 | 3.63 | 0 | Hydrophobic |
| C23 | CD | LYS- 53 | 4.35 | 0 | Hydrophobic |
| CL26 | CB | LYS- 53 | 3.47 | 0 | Hydrophobic |
| C24 | CB | LYS- 53 | 3.55 | 0 | Hydrophobic |
| F27 | CD1 | LEU- 75 | 3.8 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 84 | 3.94 | 0 | Hydrophobic |
| F27 | CD2 | LEU- 86 | 4.49 | 0 | Hydrophobic |
| F27 | CD1 | LEU- 104 | 3.36 | 0 | Hydrophobic |
| C24 | CB | LEU- 104 | 4.21 | 0 | Hydrophobic |
| F27 | CB | THR- 106 | 4.36 | 0 | Hydrophobic |
| CL26 | CG2 | THR- 106 | 4.19 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.69 | 0 | Hydrophobic |
| N11 | O | THR- 107 | 3.1 | 120.12 | H-Bond (Ligand Donor) |
| CL8 | CD1 | LEU- 108 | 3.54 | 0 | Hydrophobic |
| O15 | N | MET- 109 | 2.69 | 156.03 | H-Bond (Protein Donor) |
| O15 | N | GLY- 110 | 3.04 | 158.03 | H-Bond (Protein Donor) |
| CL7 | CB | ASP- 112 | 4 | 0 | Hydrophobic |
| C35 | CB | SER- 154 | 4.49 | 0 | Hydrophobic |
| CL7 | CB | ALA- 157 | 3.59 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 167 | 4.13 | 0 | Hydrophobic |
| CL7 | CD1 | LEU- 167 | 3.68 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 167 | 3.82 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 167 | 3.9 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 167 | 3.62 | 0 | Hydrophobic |
