sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 Å
X-ray
2006-03-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.700 | 6.700 | 6.700 | 0.000 | 6.700 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 30.603 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.990 | 769.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | PQB |
|---|---|
| Formula: | C19H18FN3O4 |
| Molecular weight: | 371.362 g/mol |
| DrugBank ID: | DB08424 |
| Buried Surface Area: | 55.65 % |
| Polar Surface area: | 110.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 22.5282 | 9.86359 | 32.0153 |
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 |
| C26 | CG1 | VAL- 30 | 4.21 | 0 | Hydrophobic |
| C18 | CZ | TYR- 35 | 3.46 | 0 | Hydrophobic |
| C8 | CB | ALA- 51 | 4.01 | 0 | Hydrophobic |
| C9 | CB | LYS- 53 | 3.66 | 0 | Hydrophobic |
| C10 | CD | LYS- 53 | 3.76 | 0 | Hydrophobic |
| F11 | CD1 | LEU- 75 | 3.2 | 0 | Hydrophobic |
| F11 | CB | LEU- 104 | 3.25 | 0 | Hydrophobic |
| N1 | OG1 | THR- 106 | 2.77 | 157.21 | H-Bond (Ligand Donor) |
| C10 | CG2 | THR- 106 | 3.51 | 0 | Hydrophobic |
| N1 | O | HIS- 107 | 3 | 125.33 | H-Bond (Ligand Donor) |
| C22 | CD1 | LEU- 108 | 4.37 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 108 | 4.45 | 0 | Hydrophobic |
| O15 | N | MET- 109 | 2.72 | 157.48 | H-Bond (Protein Donor) |
| C16 | CB | MET- 109 | 3.8 | 0 | Hydrophobic |
| C18 | CB | ASP- 112 | 4.37 | 0 | Hydrophobic |
| C17 | CB | ALA- 157 | 4.32 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 167 | 4.25 | 0 | Hydrophobic |
