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
2008-08-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.000 | 8.000 | 8.000 | 0.000 | 8.000 | 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: | 43.042 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.204 | 381.375 |
| % Hydrophobic | % Polar |
|---|---|
| 62.83 | 37.17 |
| According to VolSite | |
| HET Code: | G6A |
|---|---|
| Formula: | C21H21N3O2 |
| Molecular weight: | 347.410 g/mol |
| DrugBank ID: | DB07811 |
| Buried Surface Area: | 78.19 % |
| Polar Surface area: | 68.02 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 42.0457 | 31.2086 | 32.5809 |
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 | CE2 | TYR- 35 | 4.3 | 0 | Hydrophobic |
| C11 | CB | TYR- 35 | 3.69 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 38 | 4.07 | 0 | Hydrophobic |
| C9 | CB | ALA- 51 | 3.65 | 0 | Hydrophobic |
| C12 | CB | ALA- 51 | 4.05 | 0 | Hydrophobic |
| C14 | CD | LYS- 53 | 4.49 | 0 | Hydrophobic |
| C9 | CB | LYS- 53 | 3.95 | 0 | Hydrophobic |
| C23 | CG | GLU- 71 | 3.83 | 0 | Hydrophobic |
| N16 | OE2 | GLU- 71 | 2.93 | 145.22 | H-Bond (Ligand Donor) |
| C23 | CB | LEU- 74 | 4.19 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 75 | 4.33 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 75 | 3.9 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 75 | 3.67 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 84 | 4.41 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 84 | 3.82 | 0 | Hydrophobic |
| C8 | CB | LEU- 104 | 4.39 | 0 | Hydrophobic |
| C6 | CB | THR- 106 | 4.08 | 0 | Hydrophobic |
| C8 | CG2 | THR- 106 | 3.77 | 0 | Hydrophobic |
| C4 | CG2 | THR- 106 | 3.6 | 0 | Hydrophobic |
| N20 | N | MET- 109 | 2.99 | 136.42 | H-Bond (Protein Donor) |
| N24 | N | GLY- 110 | 2.86 | 175.44 | H-Bond (Protein Donor) |
| C6 | CD2 | LEU- 167 | 4.01 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 167 | 4.44 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 167 | 3.86 | 0 | Hydrophobic |
| O17 | N | ASP- 168 | 2.71 | 158.48 | H-Bond (Protein Donor) |
| C22 | CE1 | PHE- 169 | 3.5 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 171 | 4.12 | 0 | Hydrophobic |
