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Metal-ion effects on the polarization of metal-bound water and infrared vibrational modes of the coordinated metal center of Mycobacterium tuberculosis pyrazinamidase via quantum mechanical calculations

Salazar-Salinas, Karim ; Baldera-Aguayo, Pedro A. ; Encomendero-Risco, Jimy J. ; Orihuela, Melvin ; Sheen, Patricia ; Seminario, Jorge M. ; Zimic, Mirko | American Chemical Society | 2020-06-10T18:12:14Z

Mycobacterium tuberculosis pyrazinamidase (PZAse) is a key enzyme to activate the pro-drug pyrazinamide (PZA). PZAse is a metalloenzyme that coordinates in vitro different divalent metal cofactors in the metal coordination site (MCS). Several m[...]

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