sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2008-12-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.920 | 8.920 | 8.920 | 0.000 | 8.920 | 1 |
| 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: | 40.092 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.754 | 408.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.24 | 48.76 |
| According to VolSite | |
| HET Code: | 891 |
|---|---|
| Formula: | C18H18F2N4O4S |
| Molecular weight: | 424.422 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.09 % |
| Polar Surface area: | 109.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 21.5831 | 10.1616 | 31.9945 |
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 |
| F28 | CG1 | VAL- 38 | 3.59 | 0 | Hydrophobic |
| C22 | CG1 | VAL- 38 | 4.45 | 0 | Hydrophobic |
| C13 | CB | ALA- 51 | 3.65 | 0 | Hydrophobic |
| F28 | CB | ALA- 51 | 3.65 | 0 | Hydrophobic |
| C21 | CD | LYS- 53 | 4.11 | 0 | Hydrophobic |
| F28 | CB | LYS- 53 | 3.39 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 75 | 3.82 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 84 | 3.56 | 0 | Hydrophobic |
| F29 | CD1 | LEU- 86 | 3.34 | 0 | Hydrophobic |
| F29 | CB | LEU- 104 | 3.33 | 0 | Hydrophobic |
| F29 | CB | THR- 106 | 3.6 | 0 | Hydrophobic |
| C27 | CG2 | THR- 106 | 3.7 | 0 | Hydrophobic |
| C26 | CG2 | THR- 106 | 3.4 | 0 | Hydrophobic |
| C3 | CB | MET- 109 | 4.28 | 0 | Hydrophobic |
| N15 | N | MET- 109 | 2.96 | 165.88 | H-Bond (Protein Donor) |
| N19 | O | MET- 109 | 2.83 | 133.42 | H-Bond (Ligand Donor) |
