Theoretical Study of Intermolecular Interactions between Critical Residues of Membrane Protein MraYAA and Promising Antibiotic Muraymycin D2

  title={Theoretical Study of Intermolecular Interactions between Critical Residues of Membrane Protein MraYAA and Promising Antibiotic Muraymycin D2},
  author={Saeid Malek Zadeh and Elahe K. Astani and Zhe‐Chong Wang and Kamal Adhikari and Rajesh Rattinam and Tsung-Lin Li},
  journal={ACS Omega},
  pages={22739 - 22749}
Phospho-N-acetylmuramoyl-pentapeptide translocase (MraYAA) from Aquifex aeolicus is the binding target for the nucleotide antibiotic muraymycin D2 (MD2). MraYAA in the presence of the MD2 ligand has been crystallized and released, while the interactions between the ligand and active-site residues remain less quantitatively and qualitatively defined. We characterized theoretically the key residues involved in noncovalent interactions with MD2 in the MraYAA active site. We applied the quantum… Expand
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