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@proceedings{880779,
author = {Střelcová, Zora and Kulhánek, Petr and Koča, Jaroslav},
booktitle = {XIV. Setkání biochemiků a molekulárních biologů},
keywords = {MutH enzyme reaction mechanism endonucleases QM/MM computational chemistry},
language = {eng},
title = {Computational Study of the MutH Enzyme Reactivity},
year = {2010}
}
TY - CONF
ID - 880779
AU - Střelcová, Zora - Kulhánek, Petr - Koča, Jaroslav
PY - 2010
TI - Computational Study of the MutH Enzyme Reactivity
KW - MutH enzyme reaction mechanism endonucleases QM/MM computational chemistry
N2 - MutH enzyme is an integral part of the DNA repair mechanism called Methyl-directed Mismatch Repair, which is responsible for removing of mismatches introduced in DNA replication process. The repair mechanism depends on three enzymes MutS, MutL and MutH which cooperate on following way: the mismatch is identified by MutS and the information is transferred through MutL to MutH enzyme, which specifically recognizes GATC sequence on daughter DNA strand. Close to the G base this strand is cleaved by MutH and incorrectly paired base is removed. Missing part of DNA can be renewed. Here we present the elucidation of the MutH enzyme reaction mechanism using computational chemistry approach, namely Quantum Mechanics/Molecular Mechanics (QM/MM) tools. All available structures are considered as the pre-reaction complexes because they contain Ca2+ ions which inhibit the cleavage reaction. To suggest the reaction mechanism of the cleavage, the Mg2+ (known as cofactors) are included to the calculation.
ER -
STŘELCOVÁ, Zora, Petr KULHÁNEK a Jaroslav KOČA. Computational Study of the MutH Enzyme Reactivity. In \textit{XIV. Setkání biochemiků a molekulárních biologů}. 2010.
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