Adaptive Steered Molecular Dynamics Study of Mutagenesis Effects on Arabinoxylan Substrate Affinity in GH62

Vol 2, 2023 - 165180
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Abstract

- ASMD reveals conformational effects of mutations, key for substrate binding;
- Loop 9 crucial for substrate recognition; Y461A mutation enhances catalysis;
- N462Q mutation intensifies interactions with catalytic residues, enhancing activity;
- GH62 inactivation linked to low substrate affinity, coupled with difficulty for key interactions;
- Simulations pinpoint amino acids crucial for substrate binding and design insights.

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Institutions
  • 1 Universidade Estadual de Campinas
  • 2 Universidade Estadual de Campinas / Instituto de Química / Departamento de Fisico-Química
Track
  • Molecular Dynamics
Keywords
Hemicellulose polysaccharides; Adaptive Steered Molecular Dynamics (ASMD); Substrate binding; Mutagenesis effects