Computational insights into the binding modes, keto –enol tautomerization and stereo-electronically controlled decarboxylation of oxaloacetate in the active site of macrophomate synthase

Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00716F, PaperXinyi Li, Fa-Guang Zhang, Jun-An Ma, Yongjun Liu QM/MM calculations revealed dominant binding modes, keto –enol tautomerization and decarboxylation of oxaloacetate in the active site of macrophomate synthase. The water-assisted tautomerization was calculated to be easier than decarboxylation. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 10, 2024 Category: Chemistry Authors: Xinyi Li Source Type: research