Mendeleev Communications, volume 30, issue 5, pages 583-585

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

Publication typeJournal Article
Publication date2020-09-01
Quartile SCImago
Q3
Quartile WOS
Q3
Impact factor1.9
ISSN09599436, 1364551X
General Chemistry
Abstract
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.

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GOST Copy
Khrenova M. G. et al. Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2 // Mendeleev Communications. 2020. Vol. 30. No. 5. pp. 583-585.
GOST all authors (up to 50) Copy
Khrenova M. G., Nemukhin A., Tsirel’son V. S. Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2 // Mendeleev Communications. 2020. Vol. 30. No. 5. pp. 583-585.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2020.09.010
UR - https://doi.org/10.1016%2Fj.mencom.2020.09.010
TI - Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2
T2 - Mendeleev Communications
AU - Khrenova, Maria G.
AU - Nemukhin, Alexander
AU - Tsirel’son, V. S.
PY - 2020
DA - 2020/09/01 00:00:00
PB - Elsevier
SP - 583-585
IS - 5
VL - 30
SN - 0959-9436
SN - 1364-551X
ER -
BibTex |
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BibTex Copy
@article{2020_Khrenova
author = {Maria G. Khrenova and Alexander Nemukhin and V. S. Tsirel’son},
title = {Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016%2Fj.mencom.2020.09.010},
number = {5},
pages = {583--585},
doi = {10.1016/j.mencom.2020.09.010}
}
MLA
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MLA Copy
Khrenova, Maria G., et al. “Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2.” Mendeleev Communications, vol. 30, no. 5, Sep. 2020, pp. 583-585. https://doi.org/10.1016%2Fj.mencom.2020.09.010.
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