sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.140 Å
X-ray
2016-01-06
| Name: | Mitogen-activated protein kinase kinase kinase 20 |
|---|---|
| ID: | MLTK_HUMAN |
| AC: | Q9NYL2 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.25 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 98 % |
| B | 2 % |
| B-Factor: | 25.348 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 43 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.826 | 867.375 |
| % Hydrophobic | % Polar |
|---|---|
| 46.69 | 53.31 |
| According to VolSite | |
| HET Code: | 032 |
|---|---|
| Formula: | C23H18ClF2N3O3S |
| Molecular weight: | 489.922 g/mol |
| DrugBank ID: | DB08881 |
| Buried Surface Area: | 74.8 % |
| Polar Surface area: | 100.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 26.8015 | 70.5433 | 1.9753 |
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 |
| C12 | SG | CYS- 22 | 4.04 | 0 | Hydrophobic |
| C10 | CB | CYS- 22 | 4.05 | 0 | Hydrophobic |
| CL13 | CE2 | PHE- 27 | 3.63 | 0 | Hydrophobic |
| C04 | CG1 | VAL- 30 | 4.24 | 0 | Hydrophobic |
| F25 | CG1 | VAL- 30 | 3.55 | 0 | Hydrophobic |
| C05 | CB | ALA- 43 | 4.1 | 0 | Hydrophobic |
| F25 | CB | ALA- 43 | 3.26 | 0 | Hydrophobic |
| C22 | CD | LYS- 45 | 4.11 | 0 | Hydrophobic |
| C23 | CB | LYS- 45 | 3.53 | 0 | Hydrophobic |
| C33 | CG2 | ILE- 66 | 3.71 | 0 | Hydrophobic |
| C33 | CB | PHE- 68 | 3.98 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 80 | 3.82 | 0 | Hydrophobic |
| C33 | CG2 | THR- 82 | 3.79 | 0 | Hydrophobic |
| C23 | CG2 | THR- 82 | 3.69 | 0 | Hydrophobic |
| N14 | O | GLU- 83 | 2.85 | 151.84 | H-Bond (Ligand Donor) |
| N03 | N | ALA- 85 | 2.97 | 167.26 | H-Bond (Protein Donor) |
| C09 | CB | SER- 89 | 3.98 | 0 | Hydrophobic |
| C01 | CG1 | VAL- 140 | 3.89 | 0 | Hydrophobic |
| C01 | CG1 | VAL- 140 | 3.89 | 0 | Hydrophobic |
| F26 | CB | CYS- 150 | 3.32 | 0 | Hydrophobic |
| F26 | CB | ASP- 151 | 3.98 | 0 | Hydrophobic |
| C33 | CZ | PHE- 152 | 3.85 | 0 | Hydrophobic |
| O29 | N | GLY- 153 | 2.87 | 165.69 | H-Bond (Protein Donor) |
