Theoretical Study of Mutated Human-ZIP8 Based on 3D-RISM Theory

Abstract

Molecular dynamics simulations combined with 3D-RISM theory provided new insights into how mutations influence the distribution of zinc ions in mutant ZIP8. When both Q58 and E221, which function as metal ion recognition filters, were replaced with histidine, the distance between residues 58 and 221 remained nearly unchanged compared to the wild type. However, the distance between the transmembrane domains on the intracellular side exhibited significant changes, suggesting a potential enhancement of zinc transport. This result aligns with experimental findings indicating that the mutation enhances zinc transport ability.