Computational Study of the MutH Enzyme Reactivity

STŘELCOVÁ, Zora, Petr KULHÁNEK and Jaroslav KOČA. Computational Study of the MutH Enzyme Reactivity. Online. In XIV. Setkání biochemiků a molekulárních biologů. 2010, [citováno 2024-04-23]

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.

Other information

• Original language: English
• Type of outcome: Conference abstract
• Field of Study: 10600 1.6 Biological sciences
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• 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

Abstract

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.

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