Current approaches to investigate enzyme mechanism at the atomic level [X-ray crystallography ( 4 , 51–53 ), 31 P-NMR spectroscopy ( 54 , 55 ), ab initio QM/MM simulations ( 56–60 ), etc.] provide highly significant key observations, but with each having their inherent limitations requiring integration of multiple methods.
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Catalytic mechanism of α-phosphate attack in dUTPase is revealed by X-ray crystallographic snapshots of distinct intermediates, 31P-NMR spectroscopy and reaction path modelling.
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