sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2008-07-14
| Name: | Mitogen-activated protein kinase kinase kinase 9 |
|---|---|
| ID: | M3K9_HUMAN |
| AC: | P80192 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.25 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.005 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.855 | 810.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.08 | 47.92 |
| According to VolSite | |
| HET Code: | VIN |
|---|---|
| Formula: | C27H24N2O3 |
| Molecular weight: | 424.491 g/mol |
| DrugBank ID: | DB08703 |
| Buried Surface Area: | 70.25 % |
| Polar Surface area: | 63.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 6 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 22.4484 | 38.9217 | 31.514 |
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 |
| C14 | CG1 | ILE- 150 | 4.01 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 150 | 3.61 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 155 | 3.26 | 0 | Hydrophobic |
| C15 | CB | PHE- 155 | 3.8 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 158 | 4.36 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 158 | 3.9 | 0 | Hydrophobic |
| C14 | CB | VAL- 158 | 4.22 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 158 | 3.96 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 158 | 3.98 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 158 | 3.63 | 0 | Hydrophobic |
| C10 | CB | ALA- 169 | 4.3 | 0 | Hydrophobic |
| C18 | CD | LYS- 171 | 3.74 | 0 | Hydrophobic |
| C21 | CD | LYS- 171 | 3.64 | 0 | Hydrophobic |
| C12 | CE | MET- 220 | 3.64 | 0 | Hydrophobic |
| N2 | O | GLU- 221 | 3.15 | 167.18 | H-Bond (Ligand Donor) |
| C26 | CZ | PHE- 222 | 3.79 | 0 | Hydrophobic |
| O2 | N | ALA- 223 | 3.01 | 173.91 | H-Bond (Protein Donor) |
| O1 | O | SER- 272 | 3.05 | 167.22 | H-Bond (Ligand Donor) |
| C6 | CD1 | LEU- 275 | 4.22 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 275 | 3.65 | 0 | Hydrophobic |
| C21 | CB | THR- 293 | 4.45 | 0 | Hydrophobic |
| C12 | CG2 | THR- 293 | 3.65 | 0 | Hydrophobic |
| C5 | CG2 | THR- 293 | 3.76 | 0 | Hydrophobic |
| C21 | CB | ASP- 294 | 3.49 | 0 | Hydrophobic |
