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
2012-06-28
| Name: | Mitogen-activated protein kinase 1 |
|---|---|
| ID: | MK01_HUMAN |
| AC: | P28482 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.24 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 41.498 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.071 | 698.625 |
| % Hydrophobic | % Polar |
|---|---|
| 56.04 | 43.96 |
| According to VolSite | |
| HET Code: | EK3 |
|---|---|
| Formula: | C20H21FN4 |
| Molecular weight: | 336.406 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.51 % |
| Polar Surface area: | 53.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 21.0096 | 7.52384 | 14.2802 |
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 |
| C2 | CG2 | ILE- 29 | 3.67 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 29 | 3.66 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 37 | 3.99 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 37 | 4.37 | 0 | Hydrophobic |
| C14 | CB | ALA- 50 | 3.68 | 0 | Hydrophobic |
| N3 | N | MET- 106 | 3.04 | 165.01 | H-Bond (Protein Donor) |
| C18 | CD | LYS- 112 | 3.93 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 154 | 4.01 | 0 | Hydrophobic |
