Matches in SemOpenAlex for { <https://semopenalex.org/work/W2007199645> ?p ?o ?g. }
- W2007199645 endingPage "8093" @default.
- W2007199645 startingPage "8079" @default.
- W2007199645 abstract "Pyruvate dehydrogenase multienzyme complex (PDHc) is a member of a family of 2-oxo acid dehydrogenase (OADH) multienzyme complexes involved in several central points of oxidative metabolism, and the E1 subunit is the most important component in the entire PDHc catalytic system, which catalyzes the reversible transfer of an acetyl group from a pyruvate to the lipoyl group of E2 subunit lipoly domain. In this article, the catalytic mechanism of the E1 subunit has been systematically studied using density functional theory (DFT). Four possible pathways with different general acid/base catalysts in decarboxylation and reductive acylation processes were explored. Our calculation results indicate that the 4′-amino pyrimidine of ThDP and residue His128 are the most likely proton donors in the decarboxylation and reductive acylation processes, respectively. During the reaction, each C–C and C–S bond formation or cleavage process, except for the liberation of CO2, is always accompanied by a proton transfer between the substrates and proton donors. The liberation of CO2 is calculated to be the rate-limiting step for the overall reaction, with an energy barrier of 13.57 kcal/mol. The decarboxylation process is endothermic by 5.32 kcal/mol, whereas the reductive acylation process is exothermic with a value of 5.74 kcal/mol. The assignment of protonation states of the surrounding residues can greatly influence the reaction. Residues His128 and His271 play roles in positioning the first substrate pyruvate and second substrate lipoyl group, respectively." @default.
- W2007199645 created "2016-06-24" @default.
- W2007199645 creator A5024722452 @default.
- W2007199645 creator A5055342281 @default.
- W2007199645 date "2013-10-30" @default.
- W2007199645 modified "2023-10-16" @default.
- W2007199645 title "Theoretical Study of the Catalytic Mechanism of E1 Subunit of Pyruvate Dehydrogenase Multienzyme Complex from <i>Bacillus stearothermophilus</i>" @default.
- W2007199645 cites W1526834337 @default.
- W2007199645 cites W1560714290 @default.
- W2007199645 cites W1602914599 @default.
- W2007199645 cites W1963737263 @default.
- W2007199645 cites W1963881701 @default.
- W2007199645 cites W1964930482 @default.
- W2007199645 cites W1966790639 @default.
- W2007199645 cites W1967754913 @default.
- W2007199645 cites W1968428725 @default.
- W2007199645 cites W1971586343 @default.
- W2007199645 cites W1973076143 @default.
- W2007199645 cites W1978539137 @default.
- W2007199645 cites W1978675965 @default.
- W2007199645 cites W1979058406 @default.
- W2007199645 cites W1980511438 @default.
- W2007199645 cites W1983268283 @default.
- W2007199645 cites W1984943448 @default.
- W2007199645 cites W1986745697 @default.
- W2007199645 cites W1986813185 @default.
- W2007199645 cites W1987702006 @default.
- W2007199645 cites W1999354788 @default.
- W2007199645 cites W2004524059 @default.
- W2007199645 cites W2007100385 @default.
- W2007199645 cites W2014574701 @default.
- W2007199645 cites W2014767176 @default.
- W2007199645 cites W2015324008 @default.
- W2007199645 cites W2017445815 @default.
- W2007199645 cites W2018779619 @default.
- W2007199645 cites W2019138295 @default.
- W2007199645 cites W2019622535 @default.
- W2007199645 cites W2023271753 @default.
- W2007199645 cites W2025085729 @default.
- W2007199645 cites W2034371095 @default.
- W2007199645 cites W2040411442 @default.
- W2007199645 cites W2040963109 @default.
- W2007199645 cites W2046881966 @default.
- W2007199645 cites W2051503740 @default.
- W2007199645 cites W2056536474 @default.
- W2007199645 cites W2056954970 @default.
- W2007199645 cites W2058817784 @default.
- W2007199645 cites W2062923085 @default.
- W2007199645 cites W2064909779 @default.
- W2007199645 cites W2068083144 @default.
- W2007199645 cites W2068865134 @default.
- W2007199645 cites W2069121977 @default.
- W2007199645 cites W2072484658 @default.
- W2007199645 cites W2073829535 @default.
- W2007199645 cites W2079458939 @default.
- W2007199645 cites W2079968075 @default.
- W2007199645 cites W2080654227 @default.
- W2007199645 cites W2081350198 @default.
- W2007199645 cites W2086957099 @default.
- W2007199645 cites W2089272133 @default.
- W2007199645 cites W2092188926 @default.
- W2007199645 cites W2094151718 @default.
- W2007199645 cites W2095753590 @default.
- W2007199645 cites W2108326741 @default.
- W2007199645 cites W2111792439 @default.
- W2007199645 cites W2136688148 @default.
- W2007199645 cites W2138015398 @default.
- W2007199645 cites W2139603095 @default.
- W2007199645 cites W2140655362 @default.
- W2007199645 cites W2148072938 @default.
- W2007199645 cites W2149407935 @default.
- W2007199645 cites W2150513485 @default.
- W2007199645 cites W2157935454 @default.
- W2007199645 cites W2167593737 @default.
- W2007199645 cites W2170694419 @default.
- W2007199645 cites W2322322701 @default.
- W2007199645 cites W2327581403 @default.
- W2007199645 cites W2330799739 @default.
- W2007199645 cites W2330864729 @default.
- W2007199645 cites W4239261932 @default.
- W2007199645 doi "https://doi.org/10.1021/bi400577f" @default.
- W2007199645 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24171427" @default.
- W2007199645 hasPublicationYear "2013" @default.
- W2007199645 type Work @default.
- W2007199645 sameAs 2007199645 @default.
- W2007199645 citedByCount "13" @default.
- W2007199645 countsByYear W20071996452015 @default.
- W2007199645 countsByYear W20071996452017 @default.
- W2007199645 countsByYear W20071996452018 @default.
- W2007199645 countsByYear W20071996452019 @default.
- W2007199645 countsByYear W20071996452023 @default.
- W2007199645 crossrefType "journal-article" @default.
- W2007199645 hasAuthorship W2007199645A5024722452 @default.
- W2007199645 hasAuthorship W2007199645A5055342281 @default.
- W2007199645 hasConcept C145148216 @default.
- W2007199645 hasConcept C161790260 @default.
- W2007199645 hasConcept C178790620 @default.
- W2007199645 hasConcept C181199279 @default.