sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2004-12-17
| Name: | Liver carboxylesterase 1 |
|---|---|
| ID: | EST1_HUMAN |
| AC: | P23141 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 51.110 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.036 | 310.500 |
| % Hydrophobic | % Polar |
|---|---|
| 44.57 | 55.43 |
| According to VolSite | |
| HET Code: | MVB |
|---|---|
| Formula: | C18H26O4 |
| Molecular weight: | 306.397 g/mol |
| DrugBank ID: | DB08224 |
| Buried Surface Area: | 35.25 % |
| Polar Surface area: | 66.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 0.713909 | 59.3465 | 35.6318 |
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 |
| C9 | CB | PRO- 360 | 4.31 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 368 | 4.09 | 0 | Hydrophobic |
| C8 | CB | LEU- 368 | 3.87 | 0 | Hydrophobic |
| O3 | NZ | LYS- 414 | 2.78 | 150.54 | H-Bond (Protein Donor) |
| C22 | CB | PRO- 461 | 4.27 | 0 | Hydrophobic |
