sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2010-08-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.230 | 5.780 | 5.930 | 0.260 | 5.940 | 6 |
| 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: | 22.417 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.499 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 41.30 | 58.70 |
| According to VolSite | |
| HET Code: | BMU |
|---|---|
| Formula: | C15H19ClN4O |
| Molecular weight: | 306.791 g/mol |
| DrugBank ID: | DB02277 |
| Buried Surface Area: | 70.68 % |
| Polar Surface area: | 58.95 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 17.409 | -6.07095 | -19.3147 |
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 |
| CL6 | CG1 | VAL- 38 | 4.07 | 0 | Hydrophobic |
| CL6 | CB | ALA- 51 | 3.52 | 0 | Hydrophobic |
| C8 | CD | LYS- 53 | 4.03 | 0 | Hydrophobic |
| C7 | CB | LYS- 53 | 3.7 | 0 | Hydrophobic |
| N2 | OE2 | GLU- 71 | 2.94 | 169.27 | H-Bond (Ligand Donor) |
| N9 | OE1 | GLU- 71 | 2.76 | 156.2 | H-Bond (Ligand Donor) |
| N9 | OE2 | GLU- 71 | 3.32 | 140.28 | H-Bond (Ligand Donor) |
| C15 | CD1 | LEU- 74 | 3.87 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 74 | 4.24 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 75 | 3.98 | 0 | Hydrophobic |
| C17 | SD | MET- 78 | 3.74 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 83 | 4.03 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 83 | 4.34 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 84 | 3.7 | 0 | Hydrophobic |
| C7 | CB | LEU- 104 | 4.34 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 104 | 4.01 | 0 | Hydrophobic |
| CL6 | CG2 | THR- 106 | 3.77 | 0 | Hydrophobic |
| C17 | CD1 | ILE- 141 | 4.35 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 141 | 4.07 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 146 | 4.26 | 0 | Hydrophobic |
| C19 | CB | HIS- 148 | 4.34 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 166 | 3.8 | 0 | Hydrophobic |
| O1 | N | ASP- 168 | 2.94 | 169.21 | H-Bond (Protein Donor) |
| C15 | CB | ASP- 168 | 3.98 | 0 | Hydrophobic |
| CL6 | CE1 | TYR- 169 | 4.45 | 0 | Hydrophobic |
