sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2009-05-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.240 | 8.390 | 8.390 | 0.150 | 8.540 | 2 |
| 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: | 39.392 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.551 | 617.625 |
| % Hydrophobic | % Polar |
|---|---|
| 58.47 | 41.53 |
| According to VolSite | |
| HET Code: | I45 |
|---|---|
| Formula: | C22H19BrF2N2O3 |
| Molecular weight: | 477.299 g/mol |
| DrugBank ID: | DB07941 |
| Buried Surface Area: | 59.92 % |
| Polar Surface area: | 58.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 35.5103 | 38.1768 | 22.6711 |
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 |
| C16 | CG2 | VAL- 30 | 4.13 | 0 | Hydrophobic |
| C17 | CB | VAL- 30 | 4.34 | 0 | Hydrophobic |
| C25 | CG2 | VAL- 30 | 4.3 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 38 | 4.23 | 0 | Hydrophobic |
| F21 | CG1 | VAL- 38 | 3.8 | 0 | Hydrophobic |
| C2 | CB | ALA- 51 | 4.11 | 0 | Hydrophobic |
| BR23 | CB | ALA- 51 | 3.88 | 0 | Hydrophobic |
| F21 | CB | LYS- 53 | 3.54 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 75 | 4.02 | 0 | Hydrophobic |
| F22 | CD1 | LEU- 75 | 3.77 | 0 | Hydrophobic |
| BR23 | CD1 | ILE- 84 | 3.99 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 84 | 3.63 | 0 | Hydrophobic |
| F22 | CD2 | LEU- 86 | 3.41 | 0 | Hydrophobic |
| F22 | CB | LEU- 104 | 3.27 | 0 | Hydrophobic |
| F22 | CB | THR- 106 | 3.95 | 0 | Hydrophobic |
| BR23 | CG2 | THR- 106 | 3.54 | 0 | Hydrophobic |
| C2 | CG2 | THR- 106 | 3.48 | 0 | Hydrophobic |
| C3 | CG2 | THR- 106 | 3.48 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 108 | 4.2 | 0 | Hydrophobic |
| BR23 | CG | MET- 109 | 3.86 | 0 | Hydrophobic |
| O24 | N | MET- 109 | 3.16 | 146.4 | H-Bond (Protein Donor) |
| O24 | N | GLY- 110 | 2.86 | 162.67 | H-Bond (Protein Donor) |
| C30 | CB | ASP- 112 | 4.08 | 0 | Hydrophobic |
| C30 | CD1 | LEU- 167 | 4.39 | 0 | Hydrophobic |
