sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.350 Å
X-ray
2010-10-25
| Name: | Monoglyceride lipase |
|---|---|
| ID: | MGLL_HUMAN |
| AC: | Q99685 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.911 |
|---|---|
| Number of residues: | 45 |
| Including | |
| Standard Amino Acids: | 45 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.514 | 749.250 |
| % Hydrophobic | % Polar |
|---|---|
| 57.66 | 42.34 |
| According to VolSite | |
| HET Code: | ZYH |
|---|---|
| Formula: | C25H31N6O2 |
| Molecular weight: | 447.553 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.99 % |
| Polar Surface area: | 79.8 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 6 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -11.6636 | 19.9832 | -8.527 |
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 |
| O01 | N | ALA- 51 | 2.78 | 155.18 | H-Bond (Protein Donor) |
| C03 | CB | ALA- 51 | 3.73 | 0 | Hydrophobic |
| O01 | N | MET- 123 | 2.91 | 156.69 | H-Bond (Protein Donor) |
| C12 | CB | ALA- 151 | 4.35 | 0 | Hydrophobic |
| C14 | CB | ALA- 151 | 4.28 | 0 | Hydrophobic |
| C16 | CB | ALA- 151 | 4.03 | 0 | Hydrophobic |
| C14 | CB | SER- 155 | 4.31 | 0 | Hydrophobic |
| C15 | CB | PHE- 159 | 4.15 | 0 | Hydrophobic |
| C04 | CD1 | ILE- 179 | 4.11 | 0 | Hydrophobic |
| C05 | CG1 | ILE- 179 | 4.16 | 0 | Hydrophobic |
| C24 | CG2 | ILE- 179 | 3.89 | 0 | Hydrophobic |
| C24 | CB | SER- 181 | 4.45 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 184 | 4.06 | 0 | Hydrophobic |
| C31 | CB | SER- 185 | 3.78 | 0 | Hydrophobic |
| C31 | CB | GLU- 190 | 4.25 | 0 | Hydrophobic |
| C31 | CG2 | VAL- 191 | 4.21 | 0 | Hydrophobic |
| C24 | CZ | TYR- 194 | 3.59 | 0 | Hydrophobic |
| C26 | CE1 | TYR- 194 | 3.49 | 0 | Hydrophobic |
| C31 | CB | TYR- 194 | 4.15 | 0 | Hydrophobic |
| C05 | CD1 | LEU- 205 | 4.11 | 0 | Hydrophobic |
| C17 | CB | LEU- 213 | 3.72 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 214 | 3.73 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 241 | 4.35 | 0 | Hydrophobic |
| C03 | CD2 | LEU- 241 | 3.87 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 270 | 4.28 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 270 | 4.17 | 0 | Hydrophobic |
| C31 | CB | LYS- 273 | 4.31 | 0 | Hydrophobic |
