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
2010-01-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.310 | 7.070 | 7.570 | 0.620 | 7.570 | 5 |
| 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: | 23.017 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.858 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.67 | 53.33 |
| According to VolSite | |
| HET Code: | 1N1 |
|---|---|
| Formula: | C22H27ClN7O2S |
| Molecular weight: | 489.013 g/mol |
| DrugBank ID: | DB01254 |
| Buried Surface Area: | 41.24 % |
| Polar Surface area: | 135.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 22.1171 | 3.5583 | -23.7244 |
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 |
| C15 | CG2 | VAL- 30 | 4.17 | 0 | Hydrophobic |
| S | CG1 | VAL- 38 | 4.4 | 0 | Hydrophobic |
| S | CB | ALA- 51 | 4.25 | 0 | Hydrophobic |
| CL | CB | ALA- 51 | 3.84 | 0 | Hydrophobic |
| C6 | CD | LYS- 53 | 3.78 | 0 | Hydrophobic |
| CL | CB | LYS- 53 | 3.72 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 75 | 4.31 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 75 | 4.47 | 0 | Hydrophobic |
| C10 | CG1 | ILE- 84 | 4.38 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 104 | 4.35 | 0 | Hydrophobic |
| C6 | CB | LEU- 104 | 3.97 | 0 | Hydrophobic |
| C9 | CG2 | THR- 106 | 4.25 | 0 | Hydrophobic |
| C5 | CG2 | THR- 106 | 3.54 | 0 | Hydrophobic |
| N2 | OG1 | THR- 106 | 2.93 | 156.21 | H-Bond (Ligand Donor) |
| C12 | CD1 | LEU- 108 | 4.48 | 0 | Hydrophobic |
| N | O | MET- 109 | 2.69 | 159.4 | H-Bond (Ligand Donor) |
| N1 | N | MET- 109 | 2.98 | 156.29 | H-Bond (Protein Donor) |
| C10 | CD2 | LEU- 167 | 4.2 | 0 | Hydrophobic |
