sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2012-07-20
| Name: | Lanosterol 14-alpha-demethylase |
|---|---|
| ID: | Q385E8_TRYB2 |
| AC: | Q385E8 |
| Organism: | Trypanosoma brucei brucei |
| Reign: | Eukaryota |
| TaxID: | 185431 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 34.081 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.498 | 2025.000 |
| % Hydrophobic | % Polar |
|---|---|
| 61.50 | 38.50 |
| According to VolSite | |
| HET Code: | VFV |
|---|---|
| Formula: | C32H23F2N5O2 |
| Molecular weight: | 547.554 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.3 % |
| Polar Surface area: | 85.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 6 |
| Aromatic rings: | 6 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -28.9056 | -22.5199 | 42.3565 |
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 |
| NBA | OH | TYR- 103 | 2.92 | 150.64 | H-Bond (Ligand Donor) |
| FAC | CE | MET- 106 | 4.32 | 0 | Hydrophobic |
| CAL | SD | MET- 106 | 4.43 | 0 | Hydrophobic |
| CBD | CB | ALA- 115 | 3.6 | 0 | Hydrophobic |
| CAO | CE2 | TYR- 116 | 3.36 | 0 | Hydrophobic |
| CAK | SD | MET- 123 | 4.19 | 0 | Hydrophobic |
| FAB | CG | MET- 123 | 4.25 | 0 | Hydrophobic |
| FAB | CG | LEU- 127 | 3.7 | 0 | Hydrophobic |
| CBD | CD2 | LEU- 127 | 3.52 | 0 | Hydrophobic |
| FAB | CE | MET- 284 | 3.63 | 0 | Hydrophobic |
| CAJ | CE | MET- 284 | 4.49 | 0 | Hydrophobic |
| CAN | CB | ALA- 287 | 3.53 | 0 | Hydrophobic |
| FAC | CB | PHE- 290 | 3.64 | 0 | Hydrophobic |
| CBE | CB | ALA- 291 | 3.91 | 0 | Hydrophobic |
| CAW | CD1 | LEU- 356 | 3.64 | 0 | Hydrophobic |
| CAM | CD2 | LEU- 356 | 3.75 | 0 | Hydrophobic |
| CAI | CB | MET- 358 | 4.38 | 0 | Hydrophobic |
| CAF | CG | MET- 358 | 3.9 | 0 | Hydrophobic |
| CAH | CE | MET- 360 | 4.07 | 0 | Hydrophobic |
| CAQ | CG | MET- 460 | 4.12 | 0 | Hydrophobic |
| CBF | CE | MET- 460 | 3.8 | 0 | Hydrophobic |
