Computational Study of the MutH Enzyme Reactivity

STŘELCOVÁ, Zora, Petr KULHÁNEK and Jaroslav KOČA. Computational Study of the MutH Enzyme Reactivity. In XIV. Setkání biochemiků a molekulárních biologů. 2010.

Basic information

Original name

Computational Study of the MutH Enzyme Reactivity

Name in Czech

Výpočetní studie reakčního mechanismu enzymu MutH

Authors

STŘELCOVÁ, Zora (203 Czech Republic, guarantor, belonging to the institution), Petr KULHÁNEK (203 Czech Republic, belonging to the institution) and Jaroslav KOČA (203 Czech Republic, belonging to the institution)

Edition

XIV. Setkání biochemiků a molekulárních biologů, 2010

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Other information

Language

English

Type of outcome

Konferenční abstrakt

Field of Study

10600 1.6 Biological sciences

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14310/10:00049618

Organization unit

Faculty of Science

Keywords in English

MutH enzyme reaction mechanism endonucleases QM/MM computational chemistry

Tags

AKb, rivok

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Abstract

V originále

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.

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Links

GD301/09/H004, research and development project	Name: Molekulární a strukturní biologie vybraných cytostatik. Od mechanistických studií k chemoterapii rakoviny Investor: Czech Science Foundation
LC06030, research and development project	Name: Biomolekulární centrum Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre
MSM0021622413, plan (intention)	Name: Proteiny v metabolismu a při interakci organismů s prostředím Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment