How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling

Carletta, A.; Tilborg, A.; Moineaux, L.; de Ruyck, J.; Basile, L.; Salerno, L.; Romeo, G.; Wouters, J.; Guccione, S.

doi:10.1107/S2052520615010410

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Structures of selected non-porphyrin-based HO inhibitors. Azalanstat: 4-({[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)aniline; QC-15: (1-((2-(4-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)-1H-imidazole); QC-86: (4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one); QC-82: (1-((3R,5R,7R)-adamantan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one); QC-308: with 1-(1H-imidazol-1-yl)-4,4-diphenyl-2 butanone.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 71| Part 4| July 2015| Pages 447-454

doi:10.1107/S2052520615010410

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