sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.120 Å
X-ray
2013-02-04
| Name: | Dual specificity mitogen-activated protein kinase kinase 1 |
|---|---|
| ID: | MP2K1_HUMAN |
| AC: | Q02750 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.12.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 36.185 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.589 | 307.125 |
| % Hydrophobic | % Polar |
|---|---|
| 48.35 | 51.65 |
| According to VolSite | |
| HET Code: | MT8 |
|---|---|
| Formula: | C13H15NO2 |
| Molecular weight: | 217.264 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.97 % |
| Polar Surface area: | 40.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -18.8986 | 27.8243 | -3.041 |
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 |
| C9 | CD1 | LEU- 74 | 3.88 | 0 | Hydrophobic |
| C10 | CB | LEU- 74 | 3.54 | 0 | Hydrophobic |
| C6 | CB | ALA- 77 | 4.24 | 0 | Hydrophobic |
| C14 | CB | ALA- 77 | 4.4 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 82 | 3.94 | 0 | Hydrophobic |
| C2 | SD | MET- 143 | 3.48 | 0 | Hydrophobic |
| O8 | N | MET- 146 | 3.33 | 161.16 | H-Bond (Protein Donor) |
| C9 | CB | MET- 146 | 4.44 | 0 | Hydrophobic |
| C12 | CB | SER- 150 | 4.28 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 197 | 3.33 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 197 | 4.49 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 197 | 4.23 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 197 | 4.01 | 0 | Hydrophobic |
| C6 | SG | CYS- 207 | 3.24 | 0 | Hydrophobic |
