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: | 9.700 | 9.700 | 9.700 | 0.000 | 9.700 | 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 |
|---|---|
| C | 100 % |
| B-Factor: | 25.824 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.218 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.92 | 49.08 |
| According to VolSite | |
| HET Code: | 3FN |
|---|---|
| Formula: | C19H18F2N4O3 |
| Molecular weight: | 388.368 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.59 % |
| Polar Surface area: | 76.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 21.6184 | 10.3083 | 31.1041 |
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 |
| C6 | CG1 | VAL- 30 | 4.15 | 0 | Hydrophobic |
| F2 | CG1 | VAL- 38 | 3.5 | 0 | Hydrophobic |
| C10 | CB | ALA- 51 | 3.76 | 0 | Hydrophobic |
| F2 | CB | ALA- 51 | 3.64 | 0 | Hydrophobic |
| C20 | CD | LYS- 53 | 4.35 | 0 | Hydrophobic |
| F2 | CB | LYS- 53 | 3.36 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 75 | 3.78 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 84 | 3.93 | 0 | Hydrophobic |
| F1 | CD1 | LEU- 86 | 3.39 | 0 | Hydrophobic |
| F1 | CB | LEU- 104 | 3.29 | 0 | Hydrophobic |
| F1 | CB | THR- 106 | 3.64 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.51 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.51 | 0 | Hydrophobic |
| N7 | N | MET- 109 | 3.03 | 168.52 | H-Bond (Protein Donor) |
| N13 | O | MET- 109 | 2.86 | 164.27 | H-Bond (Ligand Donor) |
| C2 | CB | ASP- 112 | 4.15 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 167 | 3.95 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 167 | 4.42 | 0 | Hydrophobic |
| O19 | O | HOH- 381 | 2.84 | 179.97 | H-Bond (Protein Donor) |
