Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5393988 | Computational and Theoretical Chemistry | 2013 | 7 Pages |
Abstract
By using density functional theory (DFT) method, the main formation mechanism of acetyl phosphate (AcP) and erythrose-4-phosphate (E4P) from fructose-6-phosphate (F6P) and Pi catalyzed by phosphoketolase (PK) has been studied on simplified models. The calculation results indicate that His64 is a better candidate of B1 catalyst, and His97 is the probable B2 catalyst in the dehydration process. His553 acts as a proton donor to protonate the carbonyl oxygen, and plays intermediary role in the Keto-Enol tautomerism process.
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Authors
Jing Zhang, Yongjun Liu,