sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2011-06-23
| 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: | 19.402 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.250 | 374.625 |
| % Hydrophobic | % Polar |
|---|---|
| 71.17 | 28.83 |
| According to VolSite | |
| HET Code: | SB2 |
|---|---|
| Formula: | C21H16FN3OS |
| Molecular weight: | 377.435 g/mol |
| DrugBank ID: | DB08521 |
| Buried Surface Area: | 60.4 % |
| 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 |
|---|---|---|
| 22.6337 | 35.3881 | 18.3237 |
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 |
| C1 | CD1 | TYR- 35 | 3.98 | 0 | Hydrophobic |
| CA2 | CB | TYR- 35 | 4.38 | 0 | Hydrophobic |
| CD5 | CG1 | VAL- 38 | 4.26 | 0 | Hydrophobic |
| CB3 | CG1 | VAL- 38 | 3.93 | 0 | Hydrophobic |
| CB5 | CB | ALA- 51 | 3.63 | 0 | Hydrophobic |
| CD5 | CB | ALA- 51 | 3.97 | 0 | Hydrophobic |
| CD6 | CD | LYS- 53 | 3.89 | 0 | Hydrophobic |
| CD5 | CB | LYS- 53 | 3.63 | 0 | Hydrophobic |
| CD2 | CD1 | LEU- 75 | 4.26 | 0 | Hydrophobic |
| CD2 | CD1 | ILE- 84 | 4.01 | 0 | Hydrophobic |
| FD3 | CD1 | LEU- 86 | 3.85 | 0 | Hydrophobic |
| FD3 | CB | LEU- 104 | 3.24 | 0 | Hydrophobic |
| CB5 | CG2 | THR- 106 | 3.81 | 0 | Hydrophobic |
| FD3 | CB | THR- 106 | 3.64 | 0 | Hydrophobic |
| CD3 | CG2 | THR- 106 | 3.5 | 0 | Hydrophobic |
| NB1 | N | MET- 109 | 3.02 | 160.21 | H-Bond (Protein Donor) |
| CB5 | CE | MET- 109 | 3.81 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 169 | 3.73 | 0 | Aromatic Face/Face |
| CA4 | CB | PHE- 169 | 4.11 | 0 | Hydrophobic |
| CB3 | CD2 | LEU- 171 | 3.98 | 0 | Hydrophobic |
