Summary
The CasCAR project investigates the relationship between structural dynamics and catalytic function in Nocardia otitidiscavium carboxylate reductase (NoCAR), an enzyme valuable for sustainable aldehyde production. By combining atomistic MD, Monte Carlo, and umbrella sampling simulations with SAXS measurements, the study characterized NoCAR's structural dynamics in the presence of its natural substrate and cofactors. Key results confirm that catalysis requires significant conformational changes, with SAXS data validating a simulation-predicted semi-closed conformation. Additionally, a coarse-grained model was parameterized to access longer simulation timescales. These findings provide deeper knowledge of the interplay between structural dynamics and catalysis in carboxylate reductases.
Dr. Benoit David
IBG-4 - Bioinformatics
Forschungszentrum Jülich
email: be.david[at]fz-juelich.de
Prof. Dr. Holger Gohlke, PMC - Computational Pharmaceutical Chemistry and Molecular Bioinformatics, HHU Düsseldorf
Dr.-Ing. Eric von Lieres, IBG-1 - Systems Biotechnology, Forschungszentrum Jülich
Prof. Dr. Dörte Rother, IBG-1 - Systems Biotechnology, Forschungszentrum Jülich
Prof. Dr. Svyatoslav Kondrat, Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw
Max-Planck-Institut for Intelligent Systems, Stuttgart
Institute for Theoretical Physics, University of Stuttgart, Stuttgart
01.10.2023 - 31.12.2025
CasCar is part of the NRW-Strategieprojekt BioSC and was thus funded by the Ministry of Culture and Science of the German State of North Rhine-Westphalia.
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