Crystal structure and molecular dynamics studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis associated with acyclovir

► The PNP is a target for the development of drugs against bacterial diseases. ► The structure of MtPNP associated with acyclovir was solved at 2.10 Å resolution. ► MD simulations were carried out in order to dissect MtPNP:ACY structural features. ► The results suggest a possible different role of Phe153 if compared with Phe159.