sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2012-07-19
| 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: | 42.362 |
|---|---|
| Number of residues: | 17 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.135 | 610.875 |
| % Hydrophobic | % Polar |
|---|---|
| 49.17 | 50.83 |
| According to VolSite | |
| HET Code: | EK0 |
|---|---|
| Formula: | C13H13ClN2 |
| Molecular weight: | 232.709 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.24 % |
| Polar Surface area: | 28.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 21.7492 | 5.48444 | 14.5342 |
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 |
| C3 | CD1 | ILE- 29 | 3.87 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 29 | 3.8 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 37 | 4.37 | 0 | Hydrophobic |
| C13 | CB | ALA- 50 | 4.23 | 0 | Hydrophobic |
| C13 | CG1 | ILE- 82 | 4.4 | 0 | Hydrophobic |
| C13 | CB | GLN- 103 | 4.01 | 0 | Hydrophobic |
| N2 | O | ASP- 104 | 2.83 | 153.44 | H-Bond (Ligand Donor) |
| C3 | CD1 | LEU- 105 | 3.99 | 0 | Hydrophobic |
| C4 | CB | MET- 106 | 4.49 | 0 | Hydrophobic |
| N1 | N | MET- 106 | 2.95 | 147.82 | H-Bond (Protein Donor) |
| CL | CD | LYS- 112 | 4.01 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 154 | 4.17 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 154 | 4.39 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 154 | 3.75 | 0 | Hydrophobic |
