Computational Investigation of the PazB-Catalyzed Cyclopropanation Reaction: Role of Active-Site Water in S<sub>N</sub>2 Mechanism

We investigated the mechanism of PazB, a PLP-dependent enzyme involved in the biosynthesis of the cyclopropyl group in Pazamine, using DFT calculations, classical MD, and QM(GFN2-xTB)/MM/MD simulations. We found that two active-site water molecules selectively stabilize the rate-determining S<sub...

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Príomhchruthaitheoir:	Shenggan Luo (5100326) (author)
Rannpháirtithe:	Yike Zou (1375281) (author)
Foilsithe / Cruthaithe:	2025
Ábhair:	Biophysics Biochemistry Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified xtb )/ mm using dft calculations forming hydrogen bonds catalyzed cyclopropanation reaction dependent enzyme involved 2 transition state pazb significantly enhanced n </ sub enzyme ’ studies reveal reactive conformation product states md simulations leaving chloride cyclopropyl group computational investigation classical md 2 mechanism
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Computational Investigation of the PazB-Catalyzed Cyclopropanation Reaction: Role of Active-Site Water in S<sub>N</sub>2 Mechanism

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