Analysis of the interaction of the Eg5 Loop5 with the nucleotide site

► Loop5 in Eg5 projects from the protein adjacent to the nucleotide site. ► Loop5 modulates Eg5 function by unresolved mechanisms. ► Spectroscopy has suggested that loop5 may interact with the nucleotide site. ► MD simulations are used to quantitatively test the interaction hypothesis. ► Simulations show loop5 can interact extensively with the nucleotide site.