In-silico analysis of the strigolactone ligand-receptor system.

Strigolactones (SLs) are a diverse class of butenolide-bearing plant hormones associated with several processes of major agricultural concern. SLs initiate symbiosis between plants and arbuscular mycorrhizal fungi, cause germination of crop-devastating parasitic plants, and inhibit shoot branching in vascular plants. SLs are perceived by dual receptor-hydrolase proteins, and capturing the intact ligand inside the receptor remains a key challenge for structural biologists. In addition, many discovered SLs are hard to obtain and too unstable to work with. In a computer-based approach, we investigated the interaction of 20 different SL molecules with nine crystal structures of SL receptors. Our results suggest an important role of the active site for ligand binding and orientation, and that the parasitic plant has developed both promiscuous and type-specific SL receptors as part of its host recognition strategy.