sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2007-10-12
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.400 | 6.400 | 6.400 | 0.000 | 6.400 | 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: | 39.134 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.895 | 452.250 |
| % Hydrophobic | % Polar |
|---|---|
| 52.24 | 47.76 |
| According to VolSite | |
| HET Code: | GK1 |
|---|---|
| Formula: | C20H15N3O2S |
| Molecular weight: | 361.417 g/mol |
| DrugBank ID: | DB07832 |
| Buried Surface Area: | 46.05 % |
| Polar Surface area: | 103.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 44.5347 | 33.1667 | 30.1245 |
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 |
| S | CB | VAL- 30 | 4 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 30 | 4.07 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 38 | 4.44 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 38 | 3.72 | 0 | Hydrophobic |
| C1 | CB | ALA- 51 | 3.83 | 0 | Hydrophobic |
| C9 | CB | ALA- 51 | 3.71 | 0 | Hydrophobic |
| C1 | CB | LYS- 53 | 3.55 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 75 | 3.97 | 0 | Hydrophobic |
| C2 | CG2 | THR- 106 | 4.28 | 0 | Hydrophobic |
| C3 | CG2 | THR- 106 | 3.8 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 108 | 3.74 | 0 | Hydrophobic |
| N2 | N | MET- 109 | 2.84 | 155.92 | H-Bond (Protein Donor) |
| C9 | CG | MET- 109 | 4.32 | 0 | Hydrophobic |
| O1 | OD1 | ASP- 168 | 3.02 | 146.11 | H-Bond (Ligand Donor) |
| O1 | N | ASP- 168 | 3.35 | 135.43 | H-Bond (Protein Donor) |
