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
2009-09-02
| 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: | 20.312 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.459 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 63.27 | 36.73 |
| According to VolSite | |
| HET Code: | PP0 |
|---|---|
| Formula: | C23H32N3O3 |
| Molecular weight: | 398.518 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.12 % |
| Polar Surface area: | 55.98 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -19.623 | -2.68359 | 4.76479 |
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 |
| CAD | CG2 | VAL- 30 | 4.08 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 30 | 3.52 | 0 | Hydrophobic |
| CAJ | CB | ALA- 51 | 4.21 | 0 | Hydrophobic |
| CAJ | CB | LYS- 53 | 3.59 | 0 | Hydrophobic |
| CAV | CD | LYS- 53 | 4.14 | 0 | Hydrophobic |
| CAI | CD1 | LEU- 75 | 3.68 | 0 | Hydrophobic |
| CAI | CG1 | ILE- 84 | 4.3 | 0 | Hydrophobic |
| CAG | CB | LEU- 104 | 3.85 | 0 | Hydrophobic |
| CAH | CG2 | THR- 106 | 3.54 | 0 | Hydrophobic |
| CAD | CG | LEU- 108 | 4.11 | 0 | Hydrophobic |
| OAF | N | MET- 109 | 2.81 | 146.06 | H-Bond (Protein Donor) |
| OAF | N | GLY- 110 | 3.11 | 165.29 | H-Bond (Protein Donor) |
| CAC | CB | ASP- 112 | 3.72 | 0 | Hydrophobic |
| CAC | CB | ALA- 157 | 3.82 | 0 | Hydrophobic |
| CAB | CD1 | LEU- 171 | 3.47 | 0 | Hydrophobic |
