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 4
Superimposition of conformations of compounds under study: (a) crystal structures of molecules (1a)·HCl (purple), (1b)·HCl·H₂O (red) and (1c)·3H₂O (yellow); (b) crystal structures of molecules (1c) (yellow) and (2aS)·HCl (blue); (c) crystal structure (purple) and docking mode (green) of molecule (1a); (d) crystal structure (red) and docking mode (green) of molecule (1b); (e) crystal structure (yellow) and docking mode (green) of molecule (1c); (f) crystal structure (deep blue) and docking mode (green) of molecule (2aR).

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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