sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2016-01-24
| Name: | Lanosterol 14-alpha demethylase |
|---|---|
| ID: | A6ZSR0_YEAS7 |
| AC: | A6ZSR0 |
| Organism: | Saccharomyces cerevisiae |
| Reign: | Eukaryota |
| TaxID: | 307796 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 34.262 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.694 | 1292.625 |
| % Hydrophobic | % Polar |
|---|---|
| 62.92 | 37.08 |
| According to VolSite | |
| HET Code: | VOR |
|---|---|
| Formula: | C16H14F3N5O |
| Molecular weight: | 349.310 g/mol |
| DrugBank ID: | DB00582 |
| Buried Surface Area: | 73.75 % |
| Polar Surface area: | 76.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 100.769 | 10.9268 | 16.5818 |
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 |
| F2 | CZ | TYR- 126 | 3.23 | 0 | Hydrophobic |
| C14 | CD1 | TYR- 126 | 4.24 | 0 | Hydrophobic |
| C14 | CG2 | THR- 130 | 4.14 | 0 | Hydrophobic |
| F1 | CZ | PHE- 134 | 3.92 | 0 | Hydrophobic |
| F3 | CE2 | PHE- 134 | 4.4 | 0 | Hydrophobic |
| F3 | CD1 | ILE- 139 | 3.62 | 0 | Hydrophobic |
| C14 | CE2 | TYR- 140 | 4.01 | 0 | Hydrophobic |
| F1 | CZ | PHE- 236 | 3.28 | 0 | Hydrophobic |
| C11 | CZ | PHE- 236 | 4.29 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 380 | 3.81 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 380 | 4.38 | 0 | Hydrophobic |
| F2 | CD1 | LEU- 383 | 3.68 | 0 | Hydrophobic |
| N9 | O | HOH- 820 | 3.24 | 179.94 | H-Bond (Protein Donor) |
