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
2007-10-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.620 | 6.620 | 6.620 | 0.000 | 6.620 | 3 |
| 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: | 41.968 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.774 | 516.375 |
| % Hydrophobic | % Polar |
|---|---|
| 52.29 | 47.71 |
| According to VolSite | |
| HET Code: | GK3 |
|---|---|
| Formula: | C24H18N4O2 |
| Molecular weight: | 394.425 g/mol |
| DrugBank ID: | DB07833 |
| Buried Surface Area: | 57.35 % |
| Polar Surface area: | 91.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 43.6957 | 31.9972 | 30.5325 |
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 | CG1 | VAL- 30 | 4.15 | 0 | Hydrophobic |
| C22 | CG1 | VAL- 30 | 3.48 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 30 | 3.22 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 38 | 3.94 | 0 | Hydrophobic |
| C1 | CB | ALA- 51 | 3.92 | 0 | Hydrophobic |
| C10 | CB | ALA- 51 | 3.46 | 0 | Hydrophobic |
| C26 | CD | LYS- 53 | 4.1 | 0 | Hydrophobic |
| C1 | CB | LYS- 53 | 3.79 | 0 | Hydrophobic |
| C21 | CG | GLU- 71 | 4.18 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 74 | 4.25 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 75 | 3.57 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 84 | 4.18 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 104 | 4.4 | 0 | Hydrophobic |
| C26 | CB | LEU- 104 | 4.15 | 0 | Hydrophobic |
| C16 | CB | THR- 106 | 4.25 | 0 | Hydrophobic |
| C26 | CG2 | THR- 106 | 3.68 | 0 | Hydrophobic |
| C23 | CG2 | THR- 106 | 3.67 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 108 | 3.79 | 0 | Hydrophobic |
| O1 | N | MET- 109 | 2.77 | 164.83 | H-Bond (Protein Donor) |
| C10 | CG | MET- 109 | 3.42 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 167 | 4.24 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 167 | 4.06 | 0 | Hydrophobic |
| N7 | N | ASP- 168 | 3.02 | 134.78 | H-Bond (Protein Donor) |
| C21 | CB | PHE- 169 | 3.77 | 0 | Hydrophobic |
| N4 | N | PHE- 169 | 3.08 | 148.48 | H-Bond (Protein Donor) |
| C21 | CG | LEU- 171 | 3.44 | 0 | Hydrophobic |
