A new approach to study non-covalent interactions of DNA- polymerase complexes in terms of electron density

Interactions between the components of the complex determine the molecular field that ensures complementarity between the contacting structures. In this article, we propose to use AlteQ approach to study DNA polymerase complementarity. The AlteQ approach with good quality describes the experimental electron density which was determined using low temperature high resolution X-ray diffraction. The research methodology was based on constructing electron density 3D maps in the intermolecular contact zone of the complexes, determining the features of the electronic structure, and then establishing the complementarity of the structures to their environment. DNA polymerase complexes with G•C and A•T base pairs were studied. As a result, the zones that determine the complementary field of the complex in terms of electron density were established. It has been established that the environment actively participates in intermolecular interactions, influencing the complementary field. Characteristics that describe the set of intermolecular interactions in the complexes were determined and can be used to assess the binding quality of bases.