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
2009-06-15
| 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: | 17.957 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.601 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.85 | 46.15 |
| According to VolSite | |
| HET Code: | 1AU |
|---|---|
| Formula: | C24H25N5O |
| Molecular weight: | 399.488 g/mol |
| DrugBank ID: | DB06882 |
| Buried Surface Area: | 64.29 % |
| Polar Surface area: | 84.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -0.747467 | -3.85307 | -15.0186 |
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 |
| CAN | CG1 | VAL- 38 | 4.1 | 0 | Hydrophobic |
| CAM | CB | ALA- 51 | 4.1 | 0 | Hydrophobic |
| CBB | CD | LYS- 53 | 4.07 | 0 | Hydrophobic |
| CAF | CB | LYS- 53 | 3.73 | 0 | Hydrophobic |
| CAH | CG | ARG- 70 | 4.19 | 0 | Hydrophobic |
| NAT | OE1 | GLU- 71 | 2.85 | 152.28 | H-Bond (Ligand Donor) |
| CAH | CB | GLU- 71 | 3.55 | 0 | Hydrophobic |
| CAW | CG | GLU- 71 | 3.94 | 0 | Hydrophobic |
| CAB | CG | LEU- 74 | 4.47 | 0 | Hydrophobic |
| CAK | CD2 | LEU- 74 | 4.44 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 75 | 3.66 | 0 | Hydrophobic |
| CAB | CG | MET- 78 | 3.82 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 83 | 4.05 | 0 | Hydrophobic |
| CAA | CG1 | VAL- 83 | 4.48 | 0 | Hydrophobic |
| CAL | CD1 | ILE- 84 | 4.32 | 0 | Hydrophobic |
| CBB | CD1 | ILE- 84 | 3.61 | 0 | Hydrophobic |
| CBB | CD1 | ILE- 84 | 3.61 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 104 | 3.95 | 0 | Hydrophobic |
| CAG | CB | LEU- 104 | 3.44 | 0 | Hydrophobic |
| CAM | CG2 | THR- 106 | 3.48 | 0 | Hydrophobic |
| CAC | CG2 | ILE- 146 | 4.49 | 0 | Hydrophobic |
| CAA | CG2 | ILE- 166 | 3.75 | 0 | Hydrophobic |
| CAI | CD2 | LEU- 167 | 4.42 | 0 | Hydrophobic |
| OAE | N | ASP- 168 | 2.84 | 166.55 | H-Bond (Protein Donor) |
| CAP | CB | ASP- 168 | 3.89 | 0 | Hydrophobic |
| NAD | O | HOH- 362 | 3.25 | 137.59 | H-Bond (Ligand Donor) |
