The crystal structure of flavohemoglobin from R. eutrophus in complex with ketoconazole

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 19% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
• FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
• KKK · 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine · ligand · 2 copies · chains A, B
• DGG · 1-[glycerolylphosphonyl]-2-[8-(2-hexyl-cyclopropyl)-octanal-1-yl]-3-[hexadecanal-1-yl]-glycerol · ligand · chains A
• PO4 · Phosphate ion · ion · chains A

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

Pockets

14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1286 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 3OZW · The Crystal Structure of flavohemoglobin from R. eutrophus in complex with ketoconazole · the same entry in another collection · chain A against A, TM-score 1.00
• P39662 · AlphaFold monomer V2.0 prediction for flavohemoprotein (P39662) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P39662
• Elsewhere: RCSB PDB 3OZW · PDBe 3OZW · UniProt P39662