sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2004-08-18
| Name: | Lanosterol synthase |
|---|---|
| ID: | ERG7_HUMAN |
| AC: | P48449 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 5.4.99.7 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 32.420 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 42 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.708 | 479.250 |
| % Hydrophobic | % Polar |
|---|---|
| 71.13 | 28.87 |
| According to VolSite | |
| HET Code: | R71 |
|---|---|
| Formula: | C23H28BrFNO2 |
| Molecular weight: | 449.376 g/mol |
| DrugBank ID: | DB02016 |
| Buried Surface Area: | 70.19 % |
| Polar Surface area: | 30.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| 28.956 | 70.8214 | 7.85614 |
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 |
| C16 | CZ | TYR- 98 | 4.31 | 0 | Hydrophobic |
| BR23 | CZ2 | TRP- 192 | 3.91 | 0 | Hydrophobic |
| C2 | CB | HIS- 232 | 4.09 | 0 | Hydrophobic |
| C13 | CB | HIS- 232 | 3.93 | 0 | Hydrophobic |
| BR23 | CB | CYS- 233 | 4.04 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 236 | 3.81 | 0 | Hydrophobic |
| C16 | CG2 | THR- 381 | 3.76 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 444 | 4.36 | 0 | Hydrophobic |
| C17 | CE2 | PHE- 444 | 3.61 | 0 | Hydrophobic |
| C19 | CD2 | PHE- 444 | 3.56 | 0 | Hydrophobic |
| N24 | OD2 | ASP- 455 | 3.1 | 0 | Ionic (Ligand Cationic) |
| N24 | OD1 | ASP- 455 | 3.46 | 0 | Ionic (Ligand Cationic) |
| N24 | OD1 | ASP- 455 | 3.46 | 132.77 | H-Bond (Ligand Donor) |
| C18 | CZ | TYR- 503 | 4.29 | 0 | Hydrophobic |
| BR23 | CD1 | ILE- 524 | 3.4 | 0 | Hydrophobic |
| C10 | CG2 | ILE- 524 | 4.43 | 0 | Hydrophobic |
| C15 | CZ3 | TRP- 581 | 4.32 | 0 | Hydrophobic |
| F22 | CZ | PHE- 696 | 3.51 | 0 | Hydrophobic |
| C15 | CD2 | PHE- 696 | 4.41 | 0 | Hydrophobic |
| C4 | CB | PHE- 696 | 3.91 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 696 | 3.83 | 0 | Aromatic Face/Face |
