Abstract
To develop effective and environmentally friendly methods for protecting crop plants from pests, it is necessary to know the structure of pests hydrolases and the mechanisms of their interaction with plant inhibitors. The aim of this work was a modeling of the spatial structure of Colorado potato beetle alpha-amylase, analysis of the effect of revealed structural features on interaction with protein inhibitors, as well as modeling of interaction with amylase inhibitors from various organisms.The spatial structure of the Colorado potato beetle alpha-amylase was obtained by the method of computer modeling using the IntFOLD and NOMAD-Ref services. Colorado potato beetle amylase differs in the structure and physicochemical properties of the active site in comparison with flour beetle amylase, but has the same conformation of the main chain. The possible effect of these differences on the interaction of the enzyme with plant inhibitors – a lectin-like bean inhibitor and a RATI inhibitor – was shown. The CABS-dock service was used to model the interaction of Colorado potato beetle amylase with polypeptide inhibitors of amylase from various plant species, bacteria, and actinomycetes. Among the structures obtained, the best values of complex free energy were possessed by the knottin-like inhibitor of amaranth and the purothionin-like inhibitor of oats; the least favorable is the binding with the inhibitors of the actinobacterium Thermopolyspora flexuosa and the aquatic plant Alternanthera sessilis. The model structure of a knottin-like inhibitor in a complex with Colorado potato beetle amylase, in comparison with the known structure of a complex with flour beetle amylase, has a similar chain folding, but significantly different conformation. The data obtained can be used to search for new effective pests’ amylase inhibitors and environmentally friendly methods of protecting potato plants from insect pests, including using the genetic transformation of plants.
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