Ω-Loop mutations control dynamics of the active site by modulating the hydrogen-bonding network in PDC-3 β-lactamase

Abstract excerpt

The expression of antibiotic-inactivating enzymes, such as Pseudomonas -derived cephalosporinase-3 (PDC-3), is a major mechanism of intrinsic resistance in bacteria. Using reinforcement learning-driven molecular dynamics simulations and constant pH MD, we investigate how clinically observed mutations in the Ω-loop (at residues V211, G214, E219, and Y221) alter the structure and function of PDC-3. Our findings rev...

Topics

Open a Topic to create a Post that cites this publication.

• beta-Lactamases
• Catalytic Domain
• PDC gene
• Hydrogen Bonding
• Molecular Dynamics Simulation
• Mutation
• Protein Conformation
• Pseudomonas aeruginosa

Identifiers and source

Literature Corpus work

49fbe863-16aa-53fa-b939-0e2550cfb793

DOI

10.1101/2024.02.04.578824