A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody

The retro - aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction have been identified, as well as their specific role played in the active site...

Full description

Saved in:
Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2021-05, Vol.57 (43), p.536-539
Main Authors: De Raffele, Daria, Martí, Sergio, Moliner, Vicent
Format: Article
Language:English
Subjects:
Aldolase
Amino acids
Antibodies
Free energy
Protons
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The retro - aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction have been identified, as well as their specific role played in the active site and in the flexibility of the loops. Finally, the comparison with a de novo enzyme RA95.5-8F provides a deeper understanding of catalytic differences between such different protein scaffolds. The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods.
ISSN:1359-7345
1364-548X
DOI:10.1039/d1cc01081f