Crystal structure of sterol 14-alpha demethylase (CYP51B) from aspergillus fumigatus in complex with the vni derivative N-(1-(2,4- dichlorophenyl)-2-(1H-imidazol-1-YL)ETHYL)-4-(5-(2-fluoro-4-(2,2,2- TRIFLUOROETHOXY)PHENYL)-1,3,4-oxadiazol-2-YL)BENZAMIDE

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 13% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
• LFV · N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl) ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy) phenyl]-1,3,4-oxadiazol-2-yl}benzamide · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 447 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6CR2 · Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in… · the same entry in another collection · chain A against A, TM-score 1.00
• E9QY26 · AlphaFold monomer V2.0 prediction for sterol 14-alpha demethylase (E9QY26) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt E9QY26
• Elsewhere: RCSB PDB 6CR2 · PDBe 6CR2 · UniProt E9QY26