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- W2890774021 abstract "Serine hydroxymethyltransferase (SHMT) is an important drug target to fight malaria, which is one of the most devastating infectious diseases, with 216 million cases cited and accounting for ∼450 000 deaths in 2016. In this paper, computational studies were performed to unveil the catalytic mechanism of SHMT using quantum mechanics/molecular mechanics (QM/MM) methodologies. This enzyme is responsible for the extraordinary cyclization of a tetrahydrofolate (THF) into 5,10-methylene–THF. This process is catalyzed by a pyridoxal-5′-phosphate (PLP) cofactor that binds l-serine and, from this, one molecule of l-glycine is produced. The results show that the catalytic process occurs in eight sequential steps that involve an α-elimination, the cyclization of the 5-hydroxymethyl–THF intermediate into 5,10-methylene–THF, and the protonation of the quinonoid intermediate. According to the calculated energetic profile, the rate-limiting step of the full mechanism is the elimination of the hydroxymethyl group, from w..." @default.
- W2890774021 created "2018-09-27" @default.
- W2890774021 creator A5009395701 @default.
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- W2890774021 date "2018-09-18" @default.
- W2890774021 modified "2023-10-17" @default.
- W2890774021 title "Catalytic Mechanism of the Serine Hydroxymethyltransferase: A Computational ONIOM QM/MM Study" @default.
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- W2890774021 doi "https://doi.org/10.1021/acscatal.8b02321" @default.
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