sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2011-05-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.480 | 8.480 | 8.480 | 0.000 | 8.480 | 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: | 29.411 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.396 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 69.05 | 30.95 |
| According to VolSite | |
| HET Code: | YIX |
|---|---|
| Formula: | C19H23N5OS |
| Molecular weight: | 369.484 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 79 % |
| Polar Surface area: | 96.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 3.15681 | 12.2387 | 31.741 |
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 |
| S14 | CB | TYR- 35 | 3.71 | 0 | Hydrophobic |
| C24 | CZ | TYR- 35 | 4.04 | 0 | Hydrophobic |
| C22 | CE2 | TYR- 35 | 3.73 | 0 | Hydrophobic |
| S14 | CG2 | VAL- 38 | 4.49 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 38 | 3.79 | 0 | Hydrophobic |
| C12 | CB | ALA- 51 | 4 | 0 | Hydrophobic |
| C11 | CB | LYS- 53 | 3.54 | 0 | Hydrophobic |
| C1 | CG | GLU- 71 | 3.92 | 0 | Hydrophobic |
| N3 | OE2 | GLU- 71 | 3.43 | 144.46 | H-Bond (Ligand Donor) |
| N6 | OE2 | GLU- 71 | 3.1 | 163.82 | H-Bond (Ligand Donor) |
| C1 | CB | LEU- 74 | 3.52 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 75 | 3.96 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 75 | 4.13 | 0 | Hydrophobic |
| C10 | CB | LEU- 104 | 3.91 | 0 | Hydrophobic |
| C11 | CG2 | THR- 106 | 3.84 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 108 | 4.38 | 0 | Hydrophobic |
| N19 | N | MET- 109 | 2.76 | 174.62 | H-Bond (Protein Donor) |
| N20 | N | MET- 109 | 3.23 | 142.47 | H-Bond (Protein Donor) |
| N20 | N | GLY- 110 | 3.3 | 163.82 | H-Bond (Protein Donor) |
| C24 | CB | ASP- 112 | 4.43 | 0 | Hydrophobic |
| S14 | CG | LEU- 167 | 4.48 | 0 | Hydrophobic |
| O5 | N | ASP- 168 | 2.92 | 172.8 | H-Bond (Protein Donor) |
| C1 | CE1 | PHE- 169 | 3.69 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 171 | 3.8 | 0 | Hydrophobic |
