In silico Identification and Experimental Validation of Long-range Allosteric Inhibition of Staphylococcus aureus Cas9 by Anti-CRISPR Protein AcrIIA14

May 1, 2025·
Feiying Chen
Feiying Chen
· 1 min read
Computational and experimental analysis of SauCas9 inhibition.
Abstract
This study investigates how anti-CRISPR protein AcrIIA14 inhibits Staphylococcus aureus Cas9 through long-range allosteric regulation. It integrates extensive molecular dynamics simulations, Markov state modeling, community network analysis, site-directed mutagenesis, in-vitro enzyme assays, and surface plasmon resonance to identify canonical and non-canonical inhibitory states.
Type
Publication
International Journal of Biological Macromolecules, 310
Status
Peer-reviewed
publications

Citation. Feiying Chen et al. In silico Identification and Experimental Validation of Long-range Allosteric Inhibition of Staphylococcus aureus Cas9 by Anti-CRISPR Protein AcrIIA14. International Journal of Biological Macromolecules, 2025.

The work uses molecular simulation and wet-lab validation to explain how AcrIIA14 can remotely regulate SauCas9 catalytic activity, supporting the design of controllable CRISPR systems and Cas9 allosteric inhibitors.

CRISPR-Cas9 Allostery Molecular Dynamics
Feiying Chen
Authors
Feiying Chen
PhD Student in Biology
Feiying Chen is a PhD student in Biology at Tsinghua University. His research interests include perturbation biology, AI virtual cell modeling, single-cell transcriptomics, AI-driven drug discovery, and phenotype-based drug design.