sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2011-06-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.320 | 9.320 | 9.320 | 0.000 | 9.320 | 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: | 42.026 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.400 | 995.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.93 | 44.07 |
| According to VolSite | |
| HET Code: | 469 |
|---|---|
| Formula: | C27H31ClFN4O3 |
| Molecular weight: | 514.011 g/mol |
| DrugBank ID: | DB05412 |
| Buried Surface Area: | 56.6 % |
| Polar Surface area: | 67.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 20.6728 | 38.0959 | 13.1931 |
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 |
| CAA | CE1 | TYR- 35 | 3.47 | 0 | Hydrophobic |
| CAN | CG1 | VAL- 38 | 4.24 | 0 | Hydrophobic |
| CAN | CB | ALA- 51 | 3.87 | 0 | Hydrophobic |
| CAN | CB | LYS- 53 | 3.73 | 0 | Hydrophobic |
| CAL | CB | LYS- 53 | 3.66 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 75 | 4.23 | 0 | Hydrophobic |
| FAI | CD1 | LEU- 75 | 3.98 | 0 | Hydrophobic |
| CAB | CD1 | ILE- 84 | 3.68 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 84 | 4.27 | 0 | Hydrophobic |
| FAI | CD1 | LEU- 86 | 3.69 | 0 | Hydrophobic |
| FAI | CG | LEU- 104 | 4.26 | 0 | Hydrophobic |
| CAX | CB | LEU- 104 | 3.99 | 0 | Hydrophobic |
| CAB | CG2 | THR- 106 | 4.03 | 0 | Hydrophobic |
| FAI | CB | THR- 106 | 3.9 | 0 | Hydrophobic |
| CAX | CG2 | THR- 106 | 3.63 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 108 | 4.02 | 0 | Hydrophobic |
| OAH | N | MET- 109 | 2.69 | 120.86 | H-Bond (Protein Donor) |
| OAH | N | GLY- 110 | 2.95 | 161.97 | H-Bond (Protein Donor) |
| CAO | CB | ASP- 112 | 4.1 | 0 | Hydrophobic |
| CLA | CB | ASP- 112 | 4.2 | 0 | Hydrophobic |
| CLA | CB | ALA- 157 | 3.61 | 0 | Hydrophobic |
| CAB | CB | ALA- 157 | 4.5 | 0 | Hydrophobic |
| CLA | CD2 | LEU- 167 | 3.6 | 0 | Hydrophobic |
| CAB | CD1 | LEU- 167 | 3.91 | 0 | Hydrophobic |
