sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 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 |
|---|---|
| C | 100 % |
| B-Factor: | 26.086 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.483 | 705.375 |
| % Hydrophobic | % Polar |
|---|---|
| 67.46 | 32.54 |
| According to VolSite | |
| HET Code: | R17 |
|---|---|
| Formula: | C22H23BrNO2 |
| Molecular weight: | 413.328 g/mol |
| DrugBank ID: | DB03771 |
| Buried Surface Area: | 62.49 % |
| 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: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 102.724 | 28.7488 | 66.0869 |
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 |
| BR25 | CE2 | PHE- 129 | 3.6 | 0 | Hydrophobic |
| C6D | CB | TRP- 169 | 4.41 | 0 | Hydrophobic |
| C3P | CG2 | ILE- 261 | 4.4 | 0 | Hydrophobic |
| C6D | CD1 | ILE- 261 | 4.15 | 0 | Hydrophobic |
| BR25 | CG | PRO- 263 | 4.2 | 0 | Hydrophobic |
| C4D | CG | PRO- 263 | 3.55 | 0 | Hydrophobic |
| C7C | CB | SER- 307 | 4.28 | 0 | Hydrophobic |
| C4B | CD2 | PHE- 365 | 3.69 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 376 | 2.96 | 146.49 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 376 | 2.96 | 0 | Ionic (Ligand Cationic) |
| BR25 | CD2 | PHE- 437 | 3.82 | 0 | Hydrophobic |
| BR25 | CE2 | PHE- 601 | 4.32 | 0 | Hydrophobic |
