sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2010-08-06
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.240 | 7.830 | 7.840 | 0.340 | 8.390 | 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: | 31.677 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.279 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 65.38 | 34.62 |
| According to VolSite | |
| HET Code: | SB2 |
|---|---|
| Formula: | C21H16FN3OS |
| Molecular weight: | 377.435 g/mol |
| DrugBank ID: | DB08521 |
| Buried Surface Area: | 52.6 % |
| Polar Surface area: | 77.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 2.01622 | 1.22963 | -20.1361 |
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 |
| CB5 | CG1 | VAL- 38 | 4.21 | 0 | Hydrophobic |
| CD5 | CG2 | VAL- 38 | 3.84 | 0 | Hydrophobic |
| CB3 | CB | ALA- 51 | 3.92 | 0 | Hydrophobic |
| CD5 | CB | ALA- 51 | 3.95 | 0 | Hydrophobic |
| CD5 | CB | LYS- 53 | 3.56 | 0 | Hydrophobic |
| CD2 | CD1 | LEU- 75 | 3.76 | 0 | Hydrophobic |
| CB3 | CD1 | ILE- 84 | 4.08 | 0 | Hydrophobic |
| FD3 | CD2 | LEU- 86 | 4.13 | 0 | Hydrophobic |
| FD3 | CB | LEU- 104 | 3.32 | 0 | Hydrophobic |
| CB3 | CG2 | THR- 106 | 3.78 | 0 | Hydrophobic |
| FD3 | CB | THR- 106 | 3.76 | 0 | Hydrophobic |
| CD4 | CG2 | THR- 106 | 3.86 | 0 | Hydrophobic |
| NB1 | N | MET- 109 | 3.07 | 129.21 | H-Bond (Protein Donor) |
| CA5 | CD2 | LEU- 167 | 4.4 | 0 | Hydrophobic |
| CD1 | CD1 | LEU- 167 | 4.48 | 0 | Hydrophobic |
| CA6 | CG | LEU- 167 | 4.23 | 0 | Hydrophobic |
| CB3 | CD1 | LEU- 167 | 4.21 | 0 | Hydrophobic |
