sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2002-10-13
| Name: | Squalene--hopene cyclase |
|---|---|
| ID: | SQHC_ALIAD |
| AC: | P33247 |
| Organism: | Alicyclobacillus acidocaldarius subsp. acidocaldarius |
| Reign: | Bacteria |
| TaxID: | 521098 |
| EC Number: | 4.2.1.129 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 26.232 |
|---|---|
| Number of residues: | 46 |
| Including | |
| Standard Amino Acids: | 45 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.272 | 897.750 |
| % Hydrophobic | % Polar |
|---|---|
| 64.29 | 35.71 |
| According to VolSite | |
| HET Code: | R19 |
|---|---|
| Formula: | C24H29BrNO2 |
| Molecular weight: | 443.397 g/mol |
| DrugBank ID: | DB02339 |
| Buried Surface Area: | 65.65 % |
| Polar Surface area: | 26.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| 46.255 | 17.8175 | 68.5867 |
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 |
| BR27 | CZ | PHE- 129 | 4.02 | 0 | Hydrophobic |
| C4C | CB | TRP- 169 | 3.96 | 0 | Hydrophobic |
| BR27 | CB | ALA- 170 | 3.8 | 0 | Hydrophobic |
| C5D | CB | THR- 173 | 4.08 | 0 | Hydrophobic |
| C6C | CG2 | ILE- 261 | 4.19 | 0 | Hydrophobic |
| C5C | CD1 | ILE- 261 | 3.97 | 0 | Hydrophobic |
| C3P | CG | PRO- 263 | 3.87 | 0 | Hydrophobic |
| C6D | CG | PRO- 263 | 3.78 | 0 | Hydrophobic |
| C7C | CB | ALA- 306 | 4.26 | 0 | Hydrophobic |
| C5B | CB | SER- 307 | 4.26 | 0 | Hydrophobic |
| C2B | CG | PHE- 365 | 4 | 0 | Hydrophobic |
| C3B | CE2 | PHE- 365 | 4.06 | 0 | Hydrophobic |
| C5B | CE2 | PHE- 365 | 4.39 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 374 | 3.88 | 0 | Ionic (Ligand Cationic) |
| BR27 | CE2 | PHE- 434 | 4.32 | 0 | Hydrophobic |
| BR27 | CG2 | VAL- 440 | 4.25 | 0 | Hydrophobic |
| C4B | CZ3 | TRP- 489 | 3.88 | 0 | Hydrophobic |
| C2D | CE2 | PHE- 601 | 3.47 | 0 | Hydrophobic |
| C6B | CD1 | LEU- 607 | 4.3 | 0 | Hydrophobic |
