Figure 5.

(a) Binding of lamivudine in the active site of HDP before MD simulation. All the interactions present in the natural nucleotide are shown by lamivudine. Its oxathiolane ring is in close proximity to rtM204. The surface of the ligand is shown in wire mesh, colored with the electrostatic potential. (b) Replacement of rtM204 with Ile causes unfavorable contacts of the oxathiolane ring with Ile, which is a β-branched amino acid. [Color figure can be viewed in the online issue, which is available at http://www.interscience.wiley.com.]