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
2013-05-29
| Name: | Lactoylglutathione lyase |
|---|---|
| ID: | LGUL_MOUSE |
| AC: | Q9CPU0 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 4.4.1.5 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 46 % |
| B | 54 % |
| B-Factor: | 23.921 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.793 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 64.24 | 35.76 |
| According to VolSite | |
| HET Code: | IMN |
|---|---|
| Formula: | C19H15ClNO4 |
| Molecular weight: | 356.780 g/mol |
| DrugBank ID: | DB00328 |
| Buried Surface Area: | 51.27 % |
| Polar Surface area: | 71.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 19.9504 | 13.8769 | 61.4256 |
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 |
| CL | CD2 | LEU- 61 | 4.38 | 0 | Hydrophobic |
| C6 | CD2 | PHE- 63 | 4.16 | 0 | Hydrophobic |
| CL | CZ | PHE- 63 | 3.87 | 0 | Hydrophobic |
| C6 | CB | ALA- 65 | 3.94 | 0 | Hydrophobic |
| C6 | CG | MET- 66 | 3.93 | 0 | Hydrophobic |
| C3 | CG | MET- 66 | 3.84 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 70 | 3.6 | 0 | Hydrophobic |
| CL | CZ | PHE- 93 | 3.68 | 0 | Hydrophobic |
| C16 | CD | LYS- 151 | 3.62 | 0 | Hydrophobic |
| O2 | N | LYS- 157 | 2.92 | 153.8 | H-Bond (Protein Donor) |
| C6 | CE | MET- 158 | 3.76 | 0 | Hydrophobic |
| C15 | CG | MET- 158 | 3.96 | 0 | Hydrophobic |
| C3 | CE | MET- 158 | 3.65 | 0 | Hydrophobic |
| C1 | CG | MET- 158 | 3.71 | 0 | Hydrophobic |
| O3 | N | MET- 158 | 2.82 | 160.27 | H-Bond (Protein Donor) |
| C15 | CD2 | LEU- 161 | 3.53 | 0 | Hydrophobic |
| C16 | CE2 | PHE- 163 | 3.74 | 0 | Hydrophobic |
| CL | CD1 | ILE- 180 | 4.1 | 0 | Hydrophobic |
