Sterol 14ALPHA demethylase (CYP51) from naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H- imidazol-1-YL)ETHYL)-4-(5-phenyl-1,3,4-oxadiazol-2-YL)BENZAMIDE

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 11% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• 7PW · N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-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, 13 with a druggability of 0.5 or more.

Interfaces

4 interfaces between chains.

• B–C · 634 Ų buried · 2 hydrogen bonds · protein-protein
• A–D · 565 Ų buried · 2 hydrogen bonds · protein-protein
• B–D · 383 Ų buried · 9 hydrogen bonds · protein-protein
• A–B · 224 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 7RTQ · Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor… · 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 A0A2H4A2U9
• Elsewhere: RCSB PDB 7RTQ · PDBe 7RTQ · UniProt A0A2H4A2U9