sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.870 Å
X-ray
2009-03-31
| 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 |
|---|---|
| C | 3 % |
| D | 97 % |
| B-Factor: | 33.095 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.285 | 2379.375 |
| % Hydrophobic | % Polar |
|---|---|
| 58.01 | 41.99 |
| According to VolSite | |
| HET Code: | VNI |
|---|---|
| Formula: | C26H19Cl2N5O2 |
| Molecular weight: | 504.367 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.5 % |
| Polar Surface area: | 85.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 35.3257 | 0.369914 | -38.2904 |
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 |
| C25 | CD1 | ILE- 45 | 4.19 | 0 | Hydrophobic |
| N1 | OH | TYR- 103 | 2.96 | 151.19 | H-Bond (Ligand Donor) |
| CL2 | CE | MET- 106 | 3.95 | 0 | Hydrophobic |
| CL1 | CZ | PHE- 110 | 4.42 | 0 | Hydrophobic |
| CL2 | CZ | PHE- 110 | 4.11 | 0 | Hydrophobic |
| CL1 | CE1 | TYR- 116 | 3.74 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 127 | 4.24 | 0 | Hydrophobic |
| C22 | CB | PRO- 210 | 3.47 | 0 | Hydrophobic |
| CL1 | CB | ALA- 287 | 4.03 | 0 | Hydrophobic |
| C11 | CB | ALA- 287 | 4.39 | 0 | Hydrophobic |
| CL2 | CB | PHE- 290 | 3.51 | 0 | Hydrophobic |
| CL2 | CB | ALA- 291 | 4.21 | 0 | Hydrophobic |
| C12 | CB | ALA- 291 | 3.98 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 356 | 3.54 | 0 | Hydrophobic |
| C18 | SD | MET- 460 | 3.47 | 0 | Hydrophobic |
| C17 | CG | MET- 460 | 3.33 | 0 | Hydrophobic |
