Эта публикация цитируется в 16 статьях

Communications

Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2

M. G. Khrenova^ab, A. V. Nemukhin^bc, V. G. Tsirelson<sup>d

a</sup> Federal Research Centre 'Fundamentals of Biotechnology' of the Russian Academy of Sciences, Moscow, Russian Federation
^b Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russian Federation
^d D.Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

Аннотация: The results of quantum mechanics/molecular mechanics calculations of electron density changes upon oligopeptide hydrolysis by the matrix metalloproteinase-2 are utilized to discriminate between reactive and non-reactive enzyme–substrate complexes. Electron density depletion regions on the carbonyl carbon atom attacked by a catalytic water molecule are found on the 2D maps of electron density Laplacian in the reactive complexes. Also, the computed Fukui function quantitatively describes reactivity of the nucleophilic and electrophilic sites.

Ключевые слова: metalloenzymes, matrix metalloproteinase-2, QM/MM, Laplacian of electron density, reactivity, nucleophilic addition.

Язык публикации: английский

DOI: 10.1016/j.mencom.2020.09.010

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