DFT study on the effect of proximal residues on the Mycobacterium tuberculosis catalase-peroxidase (katG) heme compound I intermediate and its bonding interaction with isoniazid

Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP01465A, PaperYves Ira A. Reyes, Francisco C. Franco InM. tb. katG heme CpdI intermediate, an electron transfer from the π-orbital of the residue, Trp321, to the a2u-orbital of porphyrin ring, results in a radical character for Trp321, resulting in a stronger H-bonding interaction with INH. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry
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