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
2002-08-24
| 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: | 30.392 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 6 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.546 | 702.000 |
| % Hydrophobic | % Polar |
|---|---|
| 67.31 | 32.69 |
| According to VolSite | |
| HET Code: | R88 |
|---|---|
| Formula: | C21H23BrNO2 |
| Molecular weight: | 401.317 g/mol |
| DrugBank ID: | DB08458 |
| Buried Surface Area: | 60.14 % |
| Polar Surface area: | 30.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 47.9113 | 17.7303 | 68.072 |
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 |
| BR23 | CE2 | PHE- 129 | 3.4 | 0 | Hydrophobic |
| C6B | CG2 | ILE- 261 | 4.01 | 0 | Hydrophobic |
| C6A | CG | PRO- 263 | 3.47 | 0 | Hydrophobic |
| C6B | CB | ALA- 306 | 4.01 | 0 | Hydrophobic |
| C5B | CB | SER- 307 | 3.86 | 0 | Hydrophobic |
| C2E | CE2 | TRP- 312 | 3.85 | 0 | Hydrophobic |
| C3E | CE3 | TRP- 312 | 3.49 | 0 | Hydrophobic |
| C2C | CE2 | PHE- 365 | 4.22 | 0 | Hydrophobic |
| C2E | CE1 | PHE- 365 | 3.92 | 0 | Hydrophobic |
| N1D | OD2 | ASP- 374 | 3.88 | 0 | Ionic (Ligand Cationic) |
| C3E | CB | ASP- 376 | 3.91 | 0 | Hydrophobic |
| BR23 | CD2 | PHE- 437 | 3.58 | 0 | Hydrophobic |
| C4B | CD1 | LEU- 607 | 3.87 | 0 | Hydrophobic |
