Structural insights into the mechanism of C3 side chain fragmentation in cephalosporins with SME-1 class A carbapenemase
Kunal Dhankhar, Gourav Chakraborty, Abhishek Bera, Arnab Chowdhary, Anupam Bandyopadhyay, Narayan Chandra Mishra, Niladri Patra, Saugata Hazra
This study investigates the mechanism of C3 side chain fragmentation in cephalosporins by SME-1 class A carbapenemase using crystallography and QM/MM simulations, revealing that sp3 hybridization at C3 facilitates fragmentation while sp2 and sulfur at C3 inhibit it.
bioRxiv · Jul 17, 2025 · PreprintBiochemistry