sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2008-12-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.000 | 9.000 | 9.000 | 0.000 | 9.000 | 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: | 35.626 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.272 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 67.46 | 32.54 |
| According to VolSite | |
| HET Code: | XI2 |
|---|---|
| Formula: | C15H15F2N5O3S |
| Molecular weight: | 383.373 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.47 % |
| Polar Surface area: | 118.24 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 21.484 | 9.95069 | 31.5033 |
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 |
| C17 | CB | VAL- 30 | 4.08 | 0 | Hydrophobic |
| C13 | CE2 | TYR- 35 | 3.74 | 0 | Hydrophobic |
| C11 | CZ | TYR- 35 | 3.67 | 0 | Hydrophobic |
| F25 | CG1 | VAL- 38 | 3.42 | 0 | Hydrophobic |
| C5 | CB | ALA- 51 | 4.27 | 0 | Hydrophobic |
| F25 | CB | ALA- 51 | 3.44 | 0 | Hydrophobic |
| C19 | CD | LYS- 53 | 4.08 | 0 | Hydrophobic |
| C24 | CB | LYS- 53 | 3.44 | 0 | Hydrophobic |
| F26 | CD1 | LEU- 75 | 4.28 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 75 | 3.93 | 0 | Hydrophobic |
| C21 | CG2 | ILE- 84 | 3.76 | 0 | Hydrophobic |
| F26 | CD1 | LEU- 86 | 3.39 | 0 | Hydrophobic |
| F26 | CG | LEU- 104 | 4.41 | 0 | Hydrophobic |
| C22 | CB | LEU- 104 | 3.8 | 0 | Hydrophobic |
| F26 | CB | THR- 106 | 3.73 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.6 | 0 | Hydrophobic |
| C23 | CG2 | THR- 106 | 3.43 | 0 | Hydrophobic |
| N7 | O | HIS- 107 | 2.71 | 150.48 | H-Bond (Ligand Donor) |
| C17 | CD1 | LEU- 108 | 3.83 | 0 | Hydrophobic |
| N8 | N | MET- 109 | 2.76 | 168.13 | H-Bond (Protein Donor) |
| N10 | O | MET- 109 | 2.87 | 144.23 | H-Bond (Ligand Donor) |
| C13 | CB | ASP- 112 | 4.45 | 0 | Hydrophobic |
| C13 | CB | ALA- 157 | 3.97 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 167 | 4.23 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 167 | 4.16 | 0 | Hydrophobic |
