Sterol 14-alpha demethylase (CYP51) from trypanosoma brucei in complex with the vni derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4- triazol-1-YL)ETHYL)-4-(5-phenyl-1,3,4-oxadiazol-2-YL)BENZAMIDE [R- vni-triazole (vnt)]

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 12% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• VNT · N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide · ligand · 4 copies · chains A, B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• B–D · 1054 Ų buried · 2 hydrogen bonds · protein-protein
• A–B · 461 Ų buried · 11 hydrogen bonds · protein-protein
• B–C · 256 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 4G3J · Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI… · the same entry in another collection · chain A against A, TM-score 1.00

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 Q385E8
• Elsewhere: RCSB PDB 4G3J · PDBe 4G3J · UniProt Q385E8