Changes in Active Site Loop Conformation Relate to the Transition toward a Novel Enzymatic Activity

  1. Pauline Jacquet
  2. Raphaël Billot
  3. Amir Shimon
  4. Nathan Hoekstra
  5. Céline Bergonzi
  6. Anthony Jenks
  7. Eric Chabrière
  8. David Daudé
  9. Mikael H. Elias

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  1. Version published to 10.1021/jacsau.4c00179
  2. Arcadia Science

    Thank you for your hard work and for making it available to anyone by publishing a pre-print paper! I was wondering if your empirical diffraction datasets could be used to inform better structure prediction? My understanding of structure prediction algorithms is that they capture the global structure but cannot model well the impact of individual residue changes. Have you tried any structure modeling software to see if their predictions would match what you have found empirically? Thank you for your time!

  3. Version published to 10.1101/2023.05.22.541809v2 on bioRxiv
  4. Version published to 10.1101/2023.05.22.541809v1 on bioRxiv