sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2012-08-06
| Name: | Mitogen-activated protein kinase kinase kinase 5 |
|---|---|
| ID: | M3K5_HUMAN |
| AC: | Q99683 |
| 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: | 32.820 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.827 | 469.125 |
| % Hydrophobic | % Polar |
|---|---|
| 43.17 | 56.83 |
| According to VolSite | |
| HET Code: | IM6 |
|---|---|
| Formula: | C21H22N5O |
| Molecular weight: | 360.432 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.02 % |
| Polar Surface area: | 65.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 0.189074 | 5.88819 | 27.484 |
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 |
| N1 | NZ | LYS- 709 | 3.23 | 144.52 | H-Bond (Protein Donor) |
| C22 | CG | GLN- 756 | 4.4 | 0 | Hydrophobic |
| N15 | O | VAL- 757 | 3.02 | 129.7 | H-Bond (Ligand Donor) |
| N14 | N | VAL- 757 | 3.07 | 177.04 | H-Bond (Protein Donor) |
| C28 | CB | PRO- 758 | 4.03 | 0 | Hydrophobic |
| C28 | CE2 | TYR- 814 | 4.27 | 0 | Hydrophobic |
