Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2
Publication type: Journal Article
Publication date: 2020-09-01
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 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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16
Total citations:
16
Citations from 2024:
7
(43.75%)
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GOST
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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)
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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.
Cite this
RIS
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TY - JOUR
DO - 10.1016/j.mencom.2020.09.010
UR - https://doi.org/10.1016/j.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
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 583-585
IS - 5
VL - 30
SN - 0959-9436
SN - 1364-551X
ER -
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BibTex (up to 50 authors)
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@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 = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {sep},
url = {https://doi.org/10.1016/j.mencom.2020.09.010},
number = {5},
pages = {583--585},
doi = {10.1016/j.mencom.2020.09.010}
}
Cite this
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/j.mencom.2020.09.010.